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Synopsis

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Chemistry

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Also known as: Andiamine, 50-62-4, Reoxyl, Ustimon, P60cs4tihv, Flussicor

Molecular Formula

C₃₀H₄₆Cl₂N₂O₁₀

Molecular Weight

665.6 g/mol

InChI Key

GIOKUMNZQFCEPI-UHFFFAOYSA-N

FDA UNII

P60CS4TIHV

A potent vasoactive agent that dilates cerebral and coronary arteries, but slightly constricts femoral arteries, without any effects on heart rate, blood pressure or cardiac output.

1 2D Structure

Andiamine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate;dihydrochloride

2.1.2 InChI

InChI=1S/C30H44N2O10.2ClH/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6;;/h17-20H,9-16H2,1-8H3;2*1H

2.1.3 InChI Key

GIOKUMNZQFCEPI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(CCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CCN(C)CCCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC.Cl.Cl

2.2 Other Identifiers

2.2.1 UNII

P60CS4TIHV

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Andiamine

2. Ditrimine

3. Hexobendine

4. Ustimon

2.3.2 Depositor-Supplied Synonyms

1. Andiamine

2. 50-62-4

3. Reoxyl

4. Ustimon

5. P60cs4tihv

6. Flussicor

7. 3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl 3,4,5-trimethoxybenzoate;dihydrochloride

8. Hexobendine Hcl

9. (ethane-1,2-diylbis(methylazanediyl))bis(propane-3,1-diyl) Bis(3,4,5-trimethoxybenzoate) Dihydrochloride

10. 3-[methyl-[2-[methyl-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]amino]ethyl]amino]propyl3,4,5-trimethoxybenzoate Dihydrochloride

11. Einecs 200-054-7

12. Unii-p60cs4tihv

13. Hexobendine Hydrochloride

14. Hexobendine Dihy-drochloride

15. Benzoic Acid, 3,4,5-trimethoxy-, 1,2-ethanediylbis((methylimino)-3,1-propanediyl) Ester, 2hcl

16. N,n'-dimethyl-n,n'-bis(3-(3',4',5'-trimethoxybenzoxy)propyl)ethylenediamine Dihydrochloride

17. Schembl317378

18. Dtxsid90964485

19. St-7090

20. Hexobendine Dihydrochloride [mi]

21. Benzoic Acid, 3,4,5-trimethoxy-, Diester With 3,3'-(ethylenebis(methylimino))di-1-propanol, Dihydrochloride

22. Hexobendine Hydrochloride [who-dd]

23. Ft-0669197

24. Q27286267

25. (ethane-1,2-diyl)bis[(methylazanediyl)propane-3,1-diyl] Bis(3,4,5-trimethoxybenzoate)--hydrogen Chloride (1/2)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₄₆Cl₂N₂O₁₀
Molecular Weight	665.6 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	21
Exact Mass	664.2529511 g/mol
Monoisotopic Mass	664.2529511 g/mol
Topological Polar Surface Area	115 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	684
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Vasodilator Agents

Drugs used to cause dilation of the blood vessels. (See all compounds classified as Vasodilator Agents.)

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