N,N-bis(2-chloroethyl)-2-[2-methyl-5-nitro-3-[(3-nitro-4-pentoxy-phenyl)methyl]imidazol-4-yl]sulfanyl-ethanamine

Systemtic Name: N,N-bis(2-chloroethyl)-2-[2-methyl-5-nitro-3-[(3-nitro-4-pentoxy-phenyl)methyl]imidazol-4-yl]sulfanyl-ethanamine Openeye Name: N,N-bis(2-chloroethyl)-2-[2-methyl-5-nitro-3-[(3-nitro-4-pentoxy-phenyl)methyl]imidazol-4-yl]sulfanyl-ethanamine CAS Name: N,N-bis(2-chloroethyl)-2-[[2-methyl-5-nitro-3-[(3-nitro-4-pentoxyphenyl)methyl]-4-imidazolyl]thio]ethanamine IUPAC Name: N,N-bis(2-chloroethyl)-2-[2-methyl-5-nitro-3-[(3-nitro-4-pentoxyphenyl)methyl]imidazol-4-yl]sulfanylethanamine Traditional Name: 2-[[3-(4-amoxy-3-nitro-benzyl)-2-methyl-5-nitro-imidazol-4-yl]thio]ethyl-bis(2-chloroethyl)amine Formula: C22H31Cl2N5O5S MolecularWeight: 548.48304

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC1=C(C=C(C=C1)CN2C(=NC(=C2SCCN(CCCl)CCCl)[N+](=O)[O-])C)[N+](=O)[O-]

Isomeric SMILES

CCCCCOC1=C(C=C(C=C1)CN2C(=NC(=C2SCCN(CCCl)CCCl)[N+](=O)[O-])C)[N+](=O)[O-]

InChI

InChI=1S/C22H31Cl2N5O5S/c1-3-4-5-13-34-20-7-6-18(15-19(20)28(30)31)16-27-17(2)25-21(29(32)33)22(27)35-14-12-26(10-8-23)11-9-24/h6-7,15H,3-5,8-14,16H2,1-2H3