BIAdb LS-87157 2562

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BIAdb LS-87157 2562
Systematic (IUPAC) name
(E)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]-[3-(2-morpholin-4-ium-4-ylethylamino)-3-oxopropoxy]azanium dichloride
Identifiers
CAS number	?
ATC code	?
PubChem	5361184
Chemical data
Formula	C₂₉H₃₈Cl₂N₄O₇
Mol. mass	625.54062
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

Description

N/A

Unknown

*Molecular Weight

625.54062

*Exact Mass

624.211755

*Molecular Formula

C₂₉H₃₈Cl₂N₄O₇

*IUPAC NAME

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

*Canonical Smiles

COC1=C(C=C(C=C1)C(=[NH+]OCCC(=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+]OCCC(=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

13

*Topological Polar Surface Area

116