BIAdb CID5361182 1761

BIAdb CID5361182 1761
Systematic (IUPAC) name
(E)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]-[2-(2-morpholin-4-ium-4-ylethyl-phenylamino)-2-oxoethoxy]azanium dichloride
Identifiers
CAS number	?
ATC code	?
PubChem	5361182
Chemical data
Formula	C₃₄H₄₀Cl₂N₄O₇
Mol. mass	687.61
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

[edit] Description

N/A

Unknown

*Molecular Weight

687.61

*Exact Mass

686.227405

*Molecular Formula

C₃₄H₄₀Cl₂N₄O₇

*IUPAC NAME

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

*Canonical Smiles

COC1=C(C=C(C=C1)C(=[NH+]OCC(=O)N(CC[NH+]2CCOCC2)C3=CC=CC=C3)C4=NC=CC5=CC(=C(C=C54)OC)OC)OC.[Cl-].[Cl-]

*Isomeric Smiles

COC1=C(C=C(C=C1)/C(=[NH+]OCC(=O)N(CC[NH+]2CCOCC2)C3=CC=CC=C3)/C4=NC=CC5=CC(=C(C=C54)OC)OC)OC.[Cl-].[Cl-]

*XLogP

N/A

*Hydrogen bond donor

2

*Hydrogen bond acceptor

10

*Rotational Bond Count

13

*Topological Polar Surface Area

107