Comelian

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Also known as: Dilazep hydrochloride, Cormelian, Dilazep hcl, Asta c 4898, Labitan, Lv48lw10eo

Molecular Formula

C₃₁H₄₆Cl₂N₂O₁₀

Molecular Weight

677.6 g/mol

InChI Key

VILIWRRWAWKXRW-UHFFFAOYSA-N

Coronary vasodilator with some antiarrhythmic activity.

1 2D Structure

Comelian

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepane-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate;dichloride

2.1.2 InChI

InChI=1S/C31H44N2O10.2ClH/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4;;/h18-21H,7-17H2,1-6H3;2*1H

2.1.3 InChI Key

VILIWRRWAWKXRW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)OCCC[NH+]2CCC[NH+](CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Cl-].[Cl-]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Asta C 4898

2. Biopropazepan Trimethoxybenzoate

3. C 4898, Asta

4. Cormelian

5. Dilazep

6. Trimethoxybenzoate, Biopropazepan

2.2.2 Depositor-Supplied Synonyms

1. Dilazep Hydrochloride

2. Cormelian

3. Dilazep Hcl

4. Asta C 4898

5. Labitan

6. Lv48lw10eo

7. 20153-98-4

8. Asta C

9. (tetrahydro-1h-1,4-diazepine-1,4(5h)-diyl)di(propane-1,3-diyl) Bis(3,4,5-trimethoxybenzoate) Dihydrochloride

10. Ccris 3782

11. Einecs 243-548-8

12. K-285

13. Unii-lv48lw10eo

14. Dilazep Dihydrochloride [jan]

15. As 05

16. Dtxsid201017379

17. Hms3261i19

18. Tox21_500369

19. N,n'-bis(3-(3,4,5-trimethoxybenzoyloxy)propyl)homopiperazine Dihydrochloride

20. Ccg-221673

21. Lp00369

22. Nsc 760096

23. 1,4-bis(3-(3,4,5-trimethoxybenzoyloxy)-propyl)perhydro-1,4-diazepine Dihydrochloride

24. N,n'-(bis-omega-hydroxypropyl)homopiperazine 3,4,5-trimethoxybenzoate Dihydrochloride

25. Tetrahydro-1h-1,4-diazepine-1,4(5h)-dipropanol Bis(3,4,5-trimethoxybenzoate) Dihydrochloride

26. Ncgc00093803-01

27. Ncgc00261054-01

28. Benzoic Acid, 3,4,5-trimethoxy-, Diester With Tetrahydro-1h-1,4-diazepine-1,4(5h)dipropanol, Dihydrochloride

29. Eu-0100369

30. D 5294

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₄₆Cl₂N₂O₁₀
Molecular Weight	677.6 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	18
Exact Mass	676.2529511 g/mol
Monoisotopic Mass	676.2529511 g/mol
Topological Polar Surface Area	117 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	727
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