pentasodium N'-(1,4-diphosphonatobutyl)ethane-1,2-diamine

Systemtic Name: pentasodium N'-(1,4-diphosphonatobutyl)ethane-1,2-diamine Openeye Name: pentasodium N'-(1,4-diphosphonatobutyl)ethane-1,2-diamine CAS Name: pentasodium N'-(1,4-diphosphonatobutyl)ethane-1,2-diamine IUPAC Name: pentasodium N'-(1,4-diphosphonatobutyl)ethane-1,2-diamine Traditional Name: pentasodium 2-aminoethyl(1,4-diphosphonatobutyl)amine Formula: C30H70N10Na5O30P10-15 MolecularWeight: 1475.61226

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Descriptors Computed from Structure

Canonical SMILES:

C(CC(NCCN)P(=O)([O-])[O-])CP(=O)([O-])[O-].C(CC(NCCN)P(=O)([O-])[O-])CP(=O)([O-])[O-].C(CC(NCCN)P(=O)([O-])[O-])CP(=O)([O-])[O-].C(CC(NCCN)P(=O)([O-])[O-])CP(=O)([O-])[O-].C(CC(NCCN)P(=O)([O-])[O-])CP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

C(CC(NCCN)P(=O)([O-])[O-])CP(=O)([O-])[O-].C(CC(NCCN)P(=O)([O-])[O-])CP(=O)([O-])[O-].C(CC(NCCN)P(=O)([O-])[O-])CP(=O)([O-])[O-].C(CC(NCCN)P(=O)([O-])[O-])CP(=O)([O-])[O-].C(CC(NCCN)P(=O)([O-])[O-])CP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/5C6H18N2O6P2.5Na/c5*7-3-4-8-6(16(12,13)14)2-1-5-15(9,10)11;;;;;/h5*6,8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14);;;;;/q;;;;;5*+1/p-20