3-[3-ethyl-2-[3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonyl-benzimidazol-3-ium-1-yl]propane-1-sulfonic acid

Systemtic Name: 3-[3-ethyl-2-[3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonyl-benzimidazol-3-ium-1-yl]propane-1-sulfonic acid Openeye Name: 3-[3-ethyl-2-[3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonyl-benzimidazol-3-ium-1-yl]propane-1-sulfonic acid CAS Name: 3-[3-ethyl-2-[3-[1-ethyl-5-[nonoxy(oxo)methyl]-3-(3-sulfopropyl)-2-benzimidazolylidene]prop-1-enyl]-6-[nonoxy(oxo)methyl]-1-benzimidazol-3-iumyl]-1-propanesulfonic acid IUPAC Name: 3-[3-ethyl-2-[3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid Traditional Name: 3-[3-ethyl-2-[3-[1-ethyl-5-nonoxycarbonyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-6-nonoxycarbonyl-benzimidazol-3-ium-1-yl]propane-1-sulfonic acid Formula: C47H71N4O10S2+ MolecularWeight: 916.21744

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCOC(=O)C1=CC2=C(C=C1)N(C(=CC=CC3=[N+](C4=C(N3CCCS(=O)(=O)O)C=C(C=C4)C(=O)OCCCCCCCCC)CC)N2CCCS(=O)(=O)O)CC

Isomeric SMILES

CCCCCCCCCOC(=O)C1=CC2=C(C=C1)N(C(=CC=CC3=[N+](C4=C(N3CCCS(=O)(=O)O)C=C(C=C4)C(=O)OCCCCCCCCC)CC)N2CCCS(=O)(=O)O)CC

InChI

InChI=1S/C47H70N4O10S2/c1-5-9-11-13-15-17-19-32-60-46(52)38-26-28-40-42(36-38)50(30-22-34-62(54,55)56)44(48(40)7-3)24-21-25-45-49(8-4)41-29-27-39(37-43(41)51(45)31-23-35-63(57,58)59)47(53)61-33-20-18-16-14-12-10-6-2/h21,24-29,36-37H,5-20,22-23,30-35H2,1-4H3,(H-,54,55,56,57,58,59)/p+1