calcium; 3-methanidylheptane; 2-sulfobutanedioate

Systemtic Name: calcium; 3-methanidylheptane; 2-sulfobutanedioate Openeye Name: calcium; 3-methanidylheptane; 2-sulfobutanedioate CAS Name: calcium; 3-methanidylheptane; 2-sulfobutanedioate IUPAC Name: calcium; 3-methanidylheptane; 2-sulfobutanedioate Traditional Name: calcium; 3-methanidylheptane; 2-sulfosuccinate Formula: C20H38CaO7S-2 MolecularWeight: 462.65452

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC([CH2-])CC.CCCCC([CH2-])CC.C(C(C(=O)[O-])S(=O)(=O)O)C(=O)[O-].[Ca+2]

Isomeric SMILES

CCCCC([CH2-])CC.CCCCC([CH2-])CC.C(C(C(=O)[O-])S(=O)(=O)O)C(=O)[O-].[Ca+2]

InChI

InChI=1S/2C8H17.C4H6O7S.Ca/c2*1-4-6-7-8(3)5-2;5-3(6)1-2(4(7)8)12(9,10)11;/h2*8H,3-7H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q2*-1;;+2/p-2