2-(benzo[b]pyren-6-ylmethylamino)-2-methyl-propane-1,3-diol; methanesulfonic acid

Systemtic Name: 2-(benzo[b]pyren-6-ylmethylamino)-2-methyl-propane-1,3-diol; methanesulfonic acid Openeye Name: 2-(benzo[b]pyren-6-ylmethylamino)-2-methyl-propane-1,3-diol; methanesulfonic acid CAS Name: 2-(6-benzo[b]pyrenylmethylamino)-2-methylpropane-1,3-diol; methanesulfonic acid IUPAC Name: 2-(benzo[b]pyren-6-ylmethylamino)-2-methylpropane-1,3-diol; methanesulfonic acid Traditional Name: 2-(benzo[b]pyren-6-ylmethylamino)-2-methyl-propane-1,3-diol; mesylic acid Formula: C26H27NO5S MolecularWeight: 465.56128

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CO)(CO)NCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C5=CC=CC=C51.CS(=O)(=O)O

Isomeric SMILES

CC(CO)(CO)NCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C5=CC=CC=C51.CS(=O)(=O)O

InChI

InChI=1S/C25H23NO2.CH4O3S/c1-25(14-27,15-28)26-13-22-19-8-3-2-7-18(19)20-11-9-16-5-4-6-17-10-12-21(22)24(20)23(16)17;1-5(2,3)4/h2-12,26-28H,13-15H2,1H3;1H3,(H,2,3,4)