2-[4-[2-[[(E)-1-[7-[methyl-(3-phenyl-3-pyridin-2-yl-propyl)amino]heptylamino]-2-nitro-ethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine

Systemtic Name: 2-[4-[2-[[(E)-1-[7-[methyl-(3-phenyl-3-pyridin-2-yl-propyl)amino]heptylamino]-2-nitro-ethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine Openeye Name: 2-[4-[2-[[(E)-1-[7-[methyl-[3-phenyl-3-(2-pyridyl)propyl]amino]heptylamino]-2-nitro-vinyl]amino]ethylsulfanylmethyl]thiazol-2-yl]guanidine CAS Name: 2-[4-[[2-[[(E)-1-[7-[methyl-[3-phenyl-3-(2-pyridinyl)propyl]amino]heptylamino]-2-nitroethenyl]amino]ethylthio]methyl]-2-thiazolyl]guanidine IUPAC Name: 2-[4-[2-[[(E)-1-[7-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]heptylamino]-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine Traditional Name: 2-[4-[[2-[[(E)-1-[7-[methyl-[3-phenyl-3-(2-pyridyl)propyl]amino]heptylamino]-2-nitro-vinyl]amino]ethylthio]methyl]thiazol-2-yl]guanidine Formula: C31H45N9O2S2 MolecularWeight: 639.8781

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCCCCCCNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)N=C(N)N)CCC(C2=CC=CC=C2)C3=CC=CC=N3

Isomeric SMILES

CN(CCCCCCCN/C(=C\[N+](=O)[O-])/NCCSCC1=CSC(=N1)N=C(N)N)CCC(C2=CC=CC=C2)C3=CC=CC=N3

InChI

InChI=1S/C31H45N9O2S2/c1-39(20-15-27(25-12-6-5-7-13-25)28-14-8-10-16-34-28)19-11-4-2-3-9-17-35-29(22-40(41)42)36-18-21-43-23-26-24-44-31(37-26)38-30(32)33/h5-8,10,12-14,16,22,24,27,35-36H,2-4,9,11,15,17-21,23H2,1H3,(H4,32,33,37,38)/b29-22+