4-[3,5-bis(ethoxycarbonyl)-2-(4-methylpentyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]pyridin-4-yl]benzoic acid

Systemtic Name: 4-[3,5-bis(ethoxycarbonyl)-2-(4-methylpentyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]pyridin-4-yl]benzoic acid Openeye Name: 4-[2-(1-tert-butoxycarbonylpyrrolidin-1-ium-1-yl)-3,5-bis(ethoxycarbonyl)-6-isohexyl-4-pyridyl]benzoic acid CAS Name: 4-[3,5-bis(ethoxycarbonyl)-2-(4-methylpentyl)-6-[1-[(2-methylpropan-2-yl)oxy-oxomethyl]-1-pyrrolidin-1-iumyl]-4-pyridinyl]benzoic acid IUPAC Name: 4-[3,5-bis(ethoxycarbonyl)-2-(4-methylpentyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]pyridin-4-yl]benzoic acid Traditional Name: 4-[2-(1-tert-butoxycarbonylpyrrolidin-1-ium-1-yl)-3,5-dicarbethoxy-6-isohexyl-4-pyridyl]benzoic acid Formula: C33H45N2O8+ MolecularWeight: 597.719

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(N=C1CCCC(C)C)[N+]2(CCCC2)C(=O)OC(C)(C)C)C(=O)OCC)C3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CCOC(=O)C1=C(C(=C(N=C1CCCC(C)C)[N+]2(CCCC2)C(=O)OC(C)(C)C)C(=O)OCC)C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C33H44N2O8/c1-8-41-30(38)26-24(14-12-13-21(3)4)34-28(35(19-10-11-20-35)32(40)43-33(5,6)7)27(31(39)42-9-2)25(26)22-15-17-23(18-16-22)29(36)37/h15-18,21H,8-14,19-20H2,1-7H3/p+1