N6-hexadecyl-N4-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-pyrimidine-4,6-diamine

Systemtic Name: N6-hexadecyl-N4-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-pyrimidine-4,6-diamine Openeye Name: N6-hexadecyl-N4-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-pyrimidine-4,6-diamine CAS Name: N6-hexadecyl-N4-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine IUPAC Name: 6-N-hexadecyl-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine Traditional Name: cetyl-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitro-pyrimidin-4-yl]amine Formula: C28H42N6O3S MolecularWeight: 542.73648

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCNC1=NC=NC(=C1[N+](=O)[O-])NC2=NC3=C(S2)C=C(C=C3)OC

Isomeric SMILES

CCCCCCCCCCCCCCCCNC1=NC=NC(=C1[N+](=O)[O-])NC2=NC3=C(S2)C=C(C=C3)OC

InChI

InChI=1S/C28H42N6O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29-26-25(34(35)36)27(31-21-30-26)33-28-32-23-18-17-22(37-2)20-24(23)38-28/h17-18,20-21H,3-16,19H2,1-2H3,(H2,29,30,31,32,33)