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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 31139-87-4, Asverin h, 3-(dithiophen-2-ylmethylidene)-1-methylpiperidine;2-(4-hydroxybenzoyl)benzoic acid, Antupex(tipepidine hibenzate), Asverin (tn), Antupex

Molecular Formula

C₂₉H₂₇NO₄S₂

Molecular Weight

517.7 g/mol

InChI Key

KEEAAKGKVVTPOM-UHFFFAOYSA-N

FDA UNII

78578GFU8W

1 2D Structure

31139-87-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(dithiophen-2-ylmethylidene)-1-methylpiperidine;2-(4-hydroxybenzoyl)benzoic acid

2.1.2 InChI

InChI=1S/C15H17NS2.C14H10O4/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14;15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h3-4,6-7,9-10H,2,5,8,11H2,1H3;1-8,15H,(H,17,18)

2.1.3 InChI Key

KEEAAKGKVVTPOM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1CCCC(=C(C2=CC=CS2)C3=CC=CS3)C1.C1=CC=C(C(=C1)C(=O)C2=CC=C(C=C2)O)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

78578GFU8W

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Tipepidine

2. Tipepidine Citrate (1:1)

3. Tipepidine Ibenzato

2.3.2 Depositor-Supplied Synonyms

1. 31139-87-4

2. Asverin H

3. 3-(dithiophen-2-ylmethylidene)-1-methylpiperidine;2-(4-hydroxybenzoyl)benzoic Acid

4. Antupex(tipepidine Hibenzate)

5. Asverin (tn)

6. Antupex

7. Sotal

8. Tipepidine Hibenzate (jp17)

9. Chebi:32231

10. Dtxsid00185068

11. Tipepidine Hibenzate [mi]

12. Bcp10380

13. Tipepidine Hibenzate [mart.]

14. Tipepidine Hibenzate [who-dd]

15. Akos015888134

16. Ft-0638953

17. D01495

18. A820737

19. Q27266638

20. 3-(dithiophen-2-ylmethylene)-1-methylpiperidine 2-(4-hydroxybenzoyl)benzoate

21. 3-(dithiophen-2-ylmethylidene)-1-methylpiperidine,2-(4-hydroxybenzoyl)benzoic Acid

22. 3-[bis(2-thienyl)methylene]-1-methyl-piperidine; 2-(4-hydroxybenzoyl)benzoic Acid

23. Piperidine, 3-(di-2-thienylmethylene)-1-methyl-, 2-(4-hydroxybenzoyl)benzoate

24. 3-(di(thiophen-2-yl)methylidene)-1-methylpiperidin-1-ium 2-(4-hydroxybenzoyl)benzoate (1:1)

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₂₇NO₄S₂
Molecular Weight	517.7 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	517.13815069 g/mol
Monoisotopic Mass	517.13815069 g/mol
Topological Polar Surface Area	134 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	626
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	2