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

Systemtic Name: tris(3-azaniumylpropyl)-[[4-[4-[(2S,3S)-2-carboxy-4-oxidanyl-4-oxidanylidene-3-(phenylmethyl)butyl]phenyl]phenyl]methyl]azanium tetrachloride Openeye Name: tris(3-azaniumylpropyl)-[[4-[4-[(2S,3S)-3-benzyl-2-carboxy-4-hydroxy-4-oxo-butyl]phenyl]phenyl]methyl]ammonium tetrachloride CAS Name: tris(3-ammoniopropyl)-[[4-[4-[(2S,3S)-2-carboxy-4-hydroxy-4-oxo-3-(phenylmethyl)butyl]phenyl]phenyl]methyl]ammonium tetrachloride IUPAC Name: tris(3-azaniumylpropyl)-[[4-[4-[(2S,3S)-3-benzyl-2-carboxy-4-hydroxy-4-oxobutyl]phenyl]phenyl]methyl]azanium tetrachloride Traditional Name: tris(3-ammoniopropyl)-[4-[4-[(2S,3S)-3-benzyl-2-carboxy-4-hydroxy-4-keto-butyl]phenyl]benzyl]ammonium tetrachloride Formula: C34H50Cl4N4O4 MolecularWeight: 720.5972

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(CC2=CC=C(C=C2)C3=CC=C(C=C3)C[N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+])C(=O)O)C(=O)O.[Cl-].[Cl-].[Cl-].[Cl-]

Isomeric SMILES

C1=CC=C(C=C1)C[C@@H]([C@H](CC2=CC=C(C=C2)C3=CC=C(C=C3)C[N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+])C(=O)O)C(=O)O.[Cl-].[Cl-].[Cl-].[Cl-]

InChI

InChI=1S/C34H46N4O4.4ClH/c35-17-4-20-38(21-5-18-36,22-6-19-37)25-28-11-15-30(16-12-28)29-13-9-27(10-14-29)24-32(34(41)42)31(33(39)40)23-26-7-2-1-3-8-26;;;;/h1-3,7-16,31-32H,4-6,17-25,35-37H2,(H-,39,40,41,42);4*1H/t31-,32-;;;;/m0..../s1