3-[2-[[4-[bis(2-chloroethyl)amino]phenyl]diazenyl]-6-methoxy-1,3-benzothiazol-3-ium-3-yl]propanamide

Systemtic Name: 3-[2-[[4-[bis(2-chloroethyl)amino]phenyl]diazenyl]-6-methoxy-1,3-benzothiazol-3-ium-3-yl]propanamide Openeye Name: 3-[2-[4-[bis(2-chloroethyl)amino]phenyl]azo-6-methoxy-1,3-benzothiazol-3-ium-3-yl]propanamide CAS Name: 3-[2-[4-[bis(2-chloroethyl)amino]phenyl]azo-6-methoxy-1,3-benzothiazol-3-ium-3-yl]propanamide IUPAC Name: 3-[2-[[4-[bis(2-chloroethyl)amino]phenyl]diazenyl]-6-methoxy-1,3-benzothiazol-3-ium-3-yl]propanamide Traditional Name: 3-[2-[4-[bis(2-chloroethyl)amino]phenyl]azo-6-methoxy-1,3-benzothiazol-3-ium-3-yl]propionamide Formula: C21H24Cl2N5O2S+ MolecularWeight: 481.41856

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)[N+](=C(S2)N=NC3=CC=C(C=C3)N(CCCl)CCCl)CCC(=O)N

Isomeric SMILES

COC1=CC2=C(C=C1)[N+](=C(S2)N=NC3=CC=C(C=C3)N(CCCl)CCCl)CCC(=O)N

InChI

InChI=1S/C21H23Cl2N5O2S/c1-30-17-6-7-18-19(14-17)31-21(28(18)11-8-20(24)29)26-25-15-2-4-16(5-3-15)27(12-9-22)13-10-23/h2-7,14H,8-13H2,1H3,(H-,24,29)/p+1