sulfo 2-[5-azanyl-1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-4-yl]benzoate

Systemtic Name: sulfo 2-[5-azanyl-1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-4-yl]benzoate Openeye Name: sulfo 2-[5-amino-1,3-bis(2-ethylhexyl)-5-methyl-hexahydropyrimidin-4-yl]benzoate CAS Name: 2-[5-amino-1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-4-yl]benzoic acid sulfo ester IUPAC Name: sulfo 2-[5-amino-1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-4-yl]benzoate Traditional Name: 2-[5-amino-1,3-bis(2-ethylhexyl)-5-methyl-hexahydropyrimidin-4-yl]benzoic acid sulfo ester Formula: C28H49N3O5S MolecularWeight: 539.77076

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)CN1CC(C(N(C1)CC(CC)CCCC)C2=CC=CC=C2C(=O)OS(=O)(=O)O)(C)N

Isomeric SMILES

CCCCC(CC)CN1CC(C(N(C1)CC(CC)CCCC)C2=CC=CC=C2C(=O)OS(=O)(=O)O)(C)N

InChI

InChI=1S/C28H49N3O5S/c1-6-10-14-22(8-3)18-30-20-28(5,29)26(31(21-30)19-23(9-4)15-11-7-2)24-16-12-13-17-25(24)27(32)36-37(33,34)35/h12-13,16-17,22-23,26H,6-11,14-15,18-21,29H2,1-5H3,(H,33,34,35)