bis(3-azaniumylpropyl)-[[4-[4-[(2S,3S)-2-carboxy-4-oxidanyl-4-oxidanylidene-3-(phenylmethyl)butyl]phenyl]phenyl]methyl]-methyl-azanium trichloride

Systemtic Name: bis(3-azaniumylpropyl)-[[4-[4-[(2S,3S)-2-carboxy-4-oxidanyl-4-oxidanylidene-3-(phenylmethyl)butyl]phenyl]phenyl]methyl]-methyl-azanium trichloride Openeye Name: bis(3-azaniumylpropyl)-[[4-[4-[(2S,3S)-3-benzyl-2-carboxy-4-hydroxy-4-oxo-butyl]phenyl]phenyl]methyl]-methyl-ammonium trichloride CAS Name: bis(3-ammoniopropyl)-[[4-[4-[(2S,3S)-2-carboxy-4-hydroxy-4-oxo-3-(phenylmethyl)butyl]phenyl]phenyl]methyl]-methylammonium trichloride IUPAC Name: bis(3-azaniumylpropyl)-[[4-[4-[(2S,3S)-3-benzyl-2-carboxy-4-hydroxy-4-oxobutyl]phenyl]phenyl]methyl]-methylazanium trichloride Traditional Name: bis(3-ammoniopropyl)-[4-[4-[(2S,3S)-3-benzyl-2-carboxy-4-hydroxy-4-keto-butyl]phenyl]benzyl]-methyl-ammonium trichloride Formula: C32H44Cl3N3O4 MolecularWeight: 641.06846

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](CCC[NH3+])(CCC[NH3+])CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(C(CC3=CC=CC=C3)C(=O)O)C(=O)O.[Cl-].[Cl-].[Cl-]

Isomeric SMILES

C[N+](CCC[NH3+])(CCC[NH3+])CC1=CC=C(C=C1)C2=CC=C(C=C2)C[C@@H]([C@H](CC3=CC=CC=C3)C(=O)O)C(=O)O.[Cl-].[Cl-].[Cl-]

InChI

InChI=1S/C32H41N3O4.3ClH/c1-35(19-5-17-33,20-6-18-34)23-26-11-15-28(16-12-26)27-13-9-25(10-14-27)22-30(32(38)39)29(31(36)37)21-24-7-3-2-4-8-24;;;/h2-4,7-16,29-30H,5-6,17-23,33-34H2,1H3,(H-,36,37,38,39);3*1H/t29-,30-;;;/m0.../s1