tricalcium hexasodium 2-[[2-[bis(2-oxidanidyl-2-oxidanylidene-ethyl)amino]-4-oxidanyl-butyl]amino]ethanoate

Systemtic Name: tricalcium hexasodium 2-[[2-[bis(2-oxidanidyl-2-oxidanylidene-ethyl)amino]-4-oxidanyl-butyl]amino]ethanoate Openeye Name: tricalcium hexasodium 2-[[2-[bis(2-oxido-2-oxo-ethyl)amino]-4-hydroxy-butyl]amino]acetate CAS Name: tricalcium hexasodium 2-[[2-[bis(2-oxido-2-oxoethyl)amino]-4-hydroxybutyl]amino]acetate IUPAC Name: tricalcium hexasodium 2-[[2-[bis(2-oxido-2-oxoethyl)amino]-4-hydroxybutyl]amino]acetate Traditional Name: tricalcium hexasodium 2-[[2-[bis(2-keto-2-oxido-ethyl)amino]-4-hydroxy-butyl]amino]acetate Formula: C40H60Ca3N8Na6O28 MolecularWeight: 1359.11382

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Descriptors Computed from Structure

Canonical SMILES:

C(CO)C(CNCC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].C(CO)C(CNCC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].C(CO)C(CNCC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].C(CO)C(CNCC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Ca+2].[Ca+2].[Ca+2]

Isomeric SMILES

C(CO)C(CNCC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].C(CO)C(CNCC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].C(CO)C(CNCC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].C(CO)C(CNCC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Ca+2].[Ca+2].[Ca+2]

InChI

InChI=1S/4C10H18N2O7.3Ca.6Na/c4*13-2-1-7(3-11-4-8(14)15)12(5-9(16)17)6-10(18)19;;;;;;;;;/h4*7,11,13H,1-6H2,(H,14,15)(H,16,17)(H,18,19);;;;;;;;;/q;;;;3*+2;6*+1/p-12