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

Systemtic Name: N4-(1,3-benzothiazol-2-yl)-N6-hexadecyl-5-nitro-pyrimidine-4,6-diamine Openeye Name: N4-(1,3-benzothiazol-2-yl)-N6-hexadecyl-5-nitro-pyrimidine-4,6-diamine CAS Name: N4-(1,3-benzothiazol-2-yl)-N6-hexadecyl-5-nitropyrimidine-4,6-diamine IUPAC Name: 4-N-(1,3-benzothiazol-2-yl)-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine Traditional Name: 1,3-benzothiazol-2-yl-[6-(cetylamino)-5-nitro-pyrimidin-4-yl]amine Formula: C27H40N6O2S MolecularWeight: 512.7105

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCNC1=NC=NC(=C1[N+](=O)[O-])NC2=NC3=CC=CC=C3S2

Isomeric SMILES

CCCCCCCCCCCCCCCCNC1=NC=NC(=C1[N+](=O)[O-])NC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C27H40N6O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-28-25-24(33(34)35)26(30-21-29-25)32-27-31-22-18-15-16-19-23(22)36-27/h15-16,18-19,21H,2-14,17,20H2,1H3,(H2,28,29,30,31,32)