sodium (2S)-2-[[3-[bis(2-chloroethyl)amino]-4-methyl-phenyl]carbonylamino]-3-(1H-imidazol-5-yl)propanoate

Systemtic Name: sodium (2S)-2-[[3-[bis(2-chloroethyl)amino]-4-methyl-phenyl]carbonylamino]-3-(1H-imidazol-5-yl)propanoate Openeye Name: sodium (2S)-2-[[3-[bis(2-chloroethyl)amino]-4-methyl-benzoyl]amino]-3-(1H-imidazol-5-yl)propanoate CAS Name: sodium (2S)-2-[[[3-[bis(2-chloroethyl)amino]-4-methylphenyl]-oxomethyl]amino]-3-(1H-imidazol-5-yl)propanoate IUPAC Name: sodium (2S)-2-[[3-[bis(2-chloroethyl)amino]-4-methylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoate Traditional Name: sodium (2S)-2-[[3-[bis(2-chloroethyl)amino]-4-methyl-benzoyl]amino]-3-(1H-imidazol-5-yl)propionate Formula: C18H21Cl2N4NaO3 MolecularWeight: 435.28011

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)NC(CC2=CN=CN2)C(=O)[O-])N(CCCl)CCCl.[Na+]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)[O-])N(CCCl)CCCl.[Na+]

InChI

InChI=1S/C18H22Cl2N4O3.Na/c1-12-2-3-13(8-16(12)24(6-4-19)7-5-20)17(25)23-15(18(26)27)9-14-10-21-11-22-14;/h2-3,8,10-11,15H,4-7,9H2,1H3,(H,21,22)(H,23,25)(H,26,27);/q;+1/p-1/t15-;/m0./s1