dicalcium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate phosphate

Systemtic Name: dicalcium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate phosphate Openeye Name: dicalcium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate phosphate CAS Name: dicalcium 2-[4-(2-hydroxyethyl)-1-piperazinyl]ethanesulfonate phosphate IUPAC Name: dicalcium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate phosphate Traditional Name: dicalcium 2-[4-(2-hydroxyethyl)piperazino]ethanesulfonate phosphate Formula: C8H17Ca2N2O8PS MolecularWeight: 412.423941

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCO)CCS(=O)(=O)[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2]

Isomeric SMILES

C1CN(CCN1CCO)CCS(=O)(=O)[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2]

InChI

InChI=1S/C8H18N2O4S.2Ca.H3O4P/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;;;1-5(2,3)4/h11H,1-8H2,(H,12,13,14);;;(H3,1,2,3,4)/q;2*+2;/p-4