6-[3,6-bis(azanyl)acridin-10-ium-10-yl]hexyl 2-nitrobenzoate chloride

Systemtic Name: 6-[3,6-bis(azanyl)acridin-10-ium-10-yl]hexyl 2-nitrobenzoate chloride Openeye Name: 6-(3,6-diaminoacridin-10-ium-10-yl)hexyl 2-nitrobenzoate chloride CAS Name: 2-nitrobenzoic acid 6-(3,6-diamino-10-acridin-10-iumyl)hexyl ester chloride IUPAC Name: 6-(3,6-diaminoacridin-10-ium-10-yl)hexyl 2-nitrobenzoate chloride Traditional Name: 2-nitrobenzoic acid 6-(3,6-diaminoacridin-10-ium-10-yl)hexyl ester chloride Formula: C26H27ClN4O4 MolecularWeight: 494.96998

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)OCCCCCC[N+]2=C3C=C(C=CC3=CC4=C2C=C(C=C4)N)N)[N+](=O)[O-].[Cl-]

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)OCCCCCC[N+]2=C3C=C(C=CC3=CC4=C2C=C(C=C4)N)N)[N+](=O)[O-].[Cl-]

InChI

InChI=1S/C26H26N4O4.ClH/c27-20-11-9-18-15-19-10-12-21(28)17-25(19)29(24(18)16-20)13-5-1-2-6-14-34-26(31)22-7-3-4-8-23(22)30(32)33;/h3-4,7-12,15-17H,1-2,5-6,13-14H2,(H3,27,28);1H