tris[(4-nitrophenyl)methyl] 3-acetamido-4-[bis(azanyl)methylideneamino]-1-methyl-2-pyrrolidin-1-ylcarbonyl-pyrrolidin-1-ium-1,2,3-tricarboxylate

Systemtic Name: tris[(4-nitrophenyl)methyl] 3-acetamido-4-[bis(azanyl)methylideneamino]-1-methyl-2-pyrrolidin-1-ylcarbonyl-pyrrolidin-1-ium-1,2,3-tricarboxylate Openeye Name: tris[(4-nitrophenyl)methyl] 3-acetamido-4-guanidino-1-methyl-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-ium-1,2,3-tricarboxylate CAS Name: 3-acetamido-4-(diaminomethylideneamino)-1-methyl-2-[oxo(1-pyrrolidinyl)methyl]pyrrolidin-1-ium-1,2,3-tricarboxylic acid tris[(4-nitrophenyl)methyl] ester IUPAC Name: tris[(4-nitrophenyl)methyl] 3-acetamido-4-(diaminomethylideneamino)-1-methyl-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-ium-1,2,3-tricarboxylate Traditional Name: 3-acetamido-4-guanidino-1-methyl-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-ium-1,2,3-tricarboxylic acid tris(4-nitrobenzyl) ester Formula: C37H40N9O14+ MolecularWeight: 834.7654

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1(C(C[N+](C1(C(=O)N2CCCC2)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])(C)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])N=C(N)N)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]

Isomeric SMILES

CC(=O)NC1(C(C[N+](C1(C(=O)N2CCCC2)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])(C)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])N=C(N)N)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C37H39N9O14/c1-23(47)41-36(32(49)58-20-24-5-11-27(12-6-24)43(52)53)30(40-34(38)39)19-46(2,35(51)60-22-26-9-15-29(16-10-26)45(56)57)37(36,31(48)42-17-3-4-18-42)33(50)59-21-25-7-13-28(14-8-25)44(54)55/h5-16,30H,3-4,17-22H2,1-2H3,(H4-,38,39,40,41,47)/p+1