BIAdb LS-87158 2563

Revision as of 11:19, 20 November 2009 by Raghavagps (Talk | contribs)

BIAdb LS-87158 2563
Systematic (IUPAC) name
(E)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]-[2-(2-morpholin-4-ium-4-ylethylamino)-2-oxoethoxy]azanium dichloride
Identifiers
CAS number	?
ATC code	?
PubChem	5361180
Chemical data
Formula	C₂₈H₃₆Cl₂N₄O₇
Mol. mass	611.51404
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

Description

N/A

Unknown

*Molecular Weight

611.51404

*Exact Mass

610.196105

*Molecular Formula

C₂₈H₃₆Cl₂N₄O₇

*IUPAC NAME

(E)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]-[2-(2-morpholin-4-ium-4-ylethylamino)-2-oxoethoxy]azanium dichloride

*Canonical Smiles

COC1=C(C=C(C=C1)C(=[NH+]OCC(=O)NCC[NH+]2CCOCC2)C3=NC=CC4=CC(=C(C=C43)OC)OC)OC.[Cl-].[Cl-]

*Isomeric Smiles

COC1=C(C=C(C=C1)/C(=[NH+]OCC(=O)NCC[NH+]2CCOCC2)/C3=NC=CC4=CC(=C(C=C43)OC)OC)OC.[Cl-].[Cl-]

*XLogP

N/A

*Hydrogen bond donor

3

*Hydrogen bond acceptor

10

*Rotational Bond Count

12

*Topological Polar Surface Area

116