methanesulfonic acid; 3-[4-(3,3,3-triphenylpropyl)piperazin-1-yl]pyrazin-2-amine; hydrate

Systemtic Name: methanesulfonic acid; 3-[4-(3,3,3-triphenylpropyl)piperazin-1-yl]pyrazin-2-amine; hydrate Openeye Name: methanesulfonic acid; 3-[4-(3,3,3-triphenylpropyl)piperazin-1-yl]pyrazin-2-amine; hydrate CAS Name: methanesulfonic acid; 3-[4-(3,3,3-triphenylpropyl)-1-piperazinyl]-2-pyrazinamine; hydrate IUPAC Name: methanesulfonic acid; 3-[4-(3,3,3-triphenylpropyl)piperazin-1-yl]pyrazin-2-amine; hydrate Traditional Name: mesylic acid; [3-[4-(3,3,3-triphenylpropyl)piperazino]pyrazin-2-yl]amine; hydrate Formula: C31H41N5O7S2 MolecularWeight: 659.81654

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)O.CS(=O)(=O)O.C1CN(CCN1CCC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=NC=CN=C5N.O

Isomeric SMILES

CS(=O)(=O)O.CS(=O)(=O)O.C1CN(CCN1CCC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=NC=CN=C5N.O

InChI

InChI=1S/C29H31N5.2CH4O3S.H2O/c30-27-28(32-18-17-31-27)34-22-20-33(21-23-34)19-16-29(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;2*1-5(2,3)4;/h1-15,17-18H,16,19-23H2,(H2,30,31);2*1H3,(H,2,3,4);1H2