(2S)-2-(6-azaniumylhexylazaniumyl)-4-[(3,5-dimethylphenyl)amino]-4-oxidanylidene-butanoate

Systemtic Name: (2S)-2-(6-azaniumylhexylazaniumyl)-4-[(3,5-dimethylphenyl)amino]-4-oxidanylidene-butanoate Openeye Name: (2S)-2-(6-azaniumylhexylammonio)-4-(3,5-dimethylanilino)-4-oxo-butanoate CAS Name: (2S)-2-(6-ammoniohexylammonio)-4-(3,5-dimethylanilino)-4-oxobutanoate IUPAC Name: (2S)-2-(6-azaniumylhexylazaniumyl)-4-(3,5-dimethylanilino)-4-oxobutanoate Traditional Name: (2S)-2-(6-ammoniohexylammonio)-4-(3,5-dimethylanilino)-4-keto-butyrate Formula: C18H30N3O3+ MolecularWeight: 336.4491

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)NC(=O)CC(C(=O)[O-])[NH2+]CCCCCC[NH3+])C

Isomeric SMILES

CC1=CC(=CC(=C1)NC(=O)C[C@@H](C(=O)[O-])[NH2+]CCCCCC[NH3+])C

InChI

InChI=1S/C18H29N3O3/c1-13-9-14(2)11-15(10-13)21-17(22)12-16(18(23)24)20-8-6-4-3-5-7-19/h9-11,16,20H,3-8,12,19H2,1-2H3,(H,21,22)(H,23,24)/p+1/t16-/m0/s1