2,3,4,5,6,7-hexakis-decyl-1,3-benzothiazol-3-ium sulfate

Systemtic Name: 2,3,4,5,6,7-hexakis-decyl-1,3-benzothiazol-3-ium sulfate Openeye Name: 2,3,4,5,6,7-hexakis-decyl-1,3-benzothiazol-3-ium sulfate CAS Name: 2,3,4,5,6,7-hexakis-decyl-1,3-benzothiazol-3-ium sulfate IUPAC Name: 2,3,4,5,6,7-hexakis-decyl-1,3-benzothiazol-3-ium sulfate Traditional Name: 2,3,4,5,6,7-hexakis-decyl-1,3-benzothiazol-3-ium sulfate Formula: C134H252N2O4S3 MolecularWeight: 2051.64068

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC1=C(C(=C2C(=C1CCCCCCCCCC)[N+](=C(S2)CCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC.CCCCCCCCCCC1=C(C(=C2C(=C1CCCCCCCCCC)[N+](=C(S2)CCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC.[O-]S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCC1=C(C(=C2C(=C1CCCCCCCCCC)[N+](=C(S2)CCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC.CCCCCCCCCCC1=C(C(=C2C(=C1CCCCCCCCCC)[N+](=C(S2)CCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/2C67H126NS.H2O4S/c2*1-7-13-19-25-31-37-43-49-55-61-62(56-50-44-38-32-26-20-14-8-2)64(58-52-46-40-34-28-22-16-10-4)67-66(63(61)57-51-45-39-33-27-21-15-9-3)68(60-54-48-42-36-30-24-18-12-6)65(69-67)59-53-47-41-35-29-23-17-11-5;1-5(2,3)4/h2*7-60H2,1-6H3;(H2,1,2,3,4)/q2*+1;/p-2