ditert-butyl 1-(ethylcarbamoyl)-2-(phenylmethoxycarbonylamino)-3H-benzimidazol-1-ium-1,2-dicarboxylate

Systemtic Name: ditert-butyl 1-(ethylcarbamoyl)-2-(phenylmethoxycarbonylamino)-3H-benzimidazol-1-ium-1,2-dicarboxylate Openeye Name: ditert-butyl 2-(benzyloxycarbonylamino)-1-(ethylcarbamoyl)-3H-benzimidazol-1-ium-1,2-dicarboxylate CAS Name: 1-(ethylcarbamoyl)-2-(phenylmethoxycarbonylamino)-3H-benzimidazol-1-ium-1,2-dicarboxylic acid ditert-butyl ester IUPAC Name: ditert-butyl 1-(ethylcarbamoyl)-2-(phenylmethoxycarbonylamino)-3H-benzimidazol-1-ium-1,2-dicarboxylate Traditional Name: 2-(benzyloxycarbonylamino)-1-(ethylcarbamoyl)-3H-benzimidazol-1-ium-1,2-dicarboxylic acid ditert-butyl ester Formula: C28H37N4O7+ MolecularWeight: 541.61598

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=O)[N+]1(C2=CC=CC=C2NC1(C(=O)OC(C)(C)C)NC(=O)OCC3=CC=CC=C3)C(=O)OC(C)(C)C

Isomeric SMILES

CCNC(=O)[N+]1(C2=CC=CC=C2NC1(C(=O)OC(C)(C)C)NC(=O)OCC3=CC=CC=C3)C(=O)OC(C)(C)C

InChI

InChI=1S/C28H36N4O7/c1-8-29-23(34)32(25(36)39-27(5,6)7)21-17-13-12-16-20(21)30-28(32,22(33)38-26(2,3)4)31-24(35)37-18-19-14-10-9-11-15-19/h9-17,30H,8,18H2,1-7H3,(H-,29,31,34,35)/p+1