1,3-bis(1-decylpyridin-1-ium-3-yl)urea; methanesulfonate

Systemtic Name: 1,3-bis(1-decylpyridin-1-ium-3-yl)urea; methanesulfonate Openeye Name: 1,3-bis(1-decylpyridin-1-ium-3-yl)urea; methanesulfonate CAS Name: 1,3-bis(1-decyl-3-pyridin-1-iumyl)urea; methanesulfonate IUPAC Name: 1,3-bis(1-decylpyridin-1-ium-3-yl)urea; methanesulfonate Traditional Name: 1,3-bis(1-decylpyridin-1-ium-3-yl)urea dimesylate Formula: C33H58N4O7S2 MolecularWeight: 686.96622

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC[N+]1=CC=CC(=C1)NC(=O)NC2=C[N+](=CC=C2)CCCCCCCCCC.CS(=O)(=O)[O-].CS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCC[N+]1=CC=CC(=C1)NC(=O)NC2=C[N+](=CC=C2)CCCCCCCCCC.CS(=O)(=O)[O-].CS(=O)(=O)[O-]

InChI

InChI=1S/C31H51N4O.2CH4O3S/c1-3-5-7-9-11-13-15-17-23-34-25-19-21-29(27-34)32-31(36)33-30-22-20-26-35(28-30)24-18-16-14-12-10-8-6-4-2;2*1-5(2,3)4/h19-22,25-28H,3-18,23-24H2,1-2H3,(H-,32,33,36);2*1H3,(H,2,3,4)/q+1;;/p-1