SCHEMBL2874508

[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium

CAS: 106953-22-4

Molecular Formula	`C45H46N3O7S2+`
Molecular Weight	805.0 g/mol
LogP	7.9
Topological Polar Surface Area	153.0 A2
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	9
Rotatable Bonds	15
Exact Mass	804.2777
Heavy Atoms	57
Complexity	1530.0

Chemical Identifiers

CAS Number	106953-22-4
SMILES	`CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC`
InChIKey	`PLVPREXUKUFADG-UHFFFAOYSA-O`

📖 Product Overview

SCHEMBL2874508 (CAS: 106953-22-4) is a chemical compound with molecular formula C45H46N3O7S2+ and molecular weight 805.0 g/mol. Its IUPAC systematic name is [4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium. LogP 7.9 Topological Polar Surface Area 153.0 A2 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 9 Rotatable Bonds 15 Exact Mass 804.2777 Heavy Atoms 57 Complexity 1530.0 InChI Key: PLVPREXUKUFADG-UHFFFAOYSA-O. SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC.

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Safety Data Sheet (MSDS / SDS) View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.

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