bis([2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]-hydroxyphosphinate);[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;2-[3-(2-hydroxy-2,2-diphosphonatoethyl)imidazol-1-ium-1-yl]acetic acid;2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid

C35H56N10O45P10-4 — CID 162301167

About bis([2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]-hydroxyphosphinate);[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;2-[3-(2-hydroxy-2,2-diphosphonatoethyl)imidazol-1-ium-1-yl]acetic acid;2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid

bis([2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]-hydroxyphosphinate);[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;2-[3-(2-hydroxy-2,2-diphosphonatoethyl)imidazol-1-ium-1-yl]acetic acid;2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid (PubChem CID 162301167) has the molecular formula C35H56N10O45P10-4 and a molecular weight of 1646.60 g/mol. Its IUPAC name is bis([2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]-hydroxyphosphinate);[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;2-[3-(2-hydroxy-2,2-diphosphonatoethyl)imidazol-1-ium-1-yl]acetic acid;2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid.

Molecular Properties

• Compound Name: bis([2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]-hydroxyphosphinate);[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;2-[3-(2-hydroxy-2,2-diphosphonatoethyl)imidazol-1-ium-1-yl]acetic acid;2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid
• PubChem CID: 162301167
• Molecular Formula: C35H56N10O45P10-4
• Molecular Weight: 1646.60 g/mol
• Exact Mass: 1645.98
• IUPAC Name: bis([2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]-hydroxyphosphinate);[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;2-[3-(2-hydroxy-2,2-diphosphonatoethyl)imidazol-1-ium-1-yl]acetic acid;2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid
• SMILES: O=C(O)C[n+]1ccn(CC(O)(P(=O)(O)O)P(=O)(O)O)c1.O=C(O)C[n+]1ccn(CC(O)(P(=O)([O-])O)P(=O)(O)O)c1.O=C(O)C[n+]1ccn(CC(O)(P(=O)([O-])O)P(=O)([O-])O)c1.O=C(O)C[n+]1ccn(CC(O)(P(=O)([O-])O)P(=O)([O-])O)c1.O=C(O)C[n+]1ccn(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])c1
• InChI: InChI=1S/5C7H12N2O9P2/c5*10-6(11)3-8-1-2-9(5-8)4-7(12,19(13,14)15)20(16,17)18/h5*1-2,5,12H,3-4H2,(H4-,10,11,13,14,15,16,17,18)/p-4
• InChIKey: HIEAJDOHRRLWCN-UHFFFAOYSA-J
• XLogP: -16.38
• TPSA: 932.47 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.60
LogP ≤ 5	-16.38
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]-hydroxyphosphinate);[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;2-[3-(2-hydroxy-2,2-diphosphonatoethyl)imidazol-1-ium-1-yl]acetic acid;2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid?

The IUPAC name of bis([2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]-hydroxyphosphinate);[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;2-[3-(2-hydroxy-2,2-diphosphonatoethyl)imidazol-1-ium-1-yl]acetic acid;2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid (CID 162301167) is bis([2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]-hydroxyphosphinate);[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;2-[3-(2-hydroxy-2,2-diphosphonatoethyl)imidazol-1-ium-1-yl]acetic acid;2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid.

What is the SMILES notation for bis([2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]-hydroxyphosphinate);[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;2-[3-(2-hydroxy-2,2-diphosphonatoethyl)imidazol-1-ium-1-yl]acetic acid;2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid?

The canonical SMILES for bis([2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]-hydroxyphosphinate);[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;2-[3-(2-hydroxy-2,2-diphosphonatoethyl)imidazol-1-ium-1-yl]acetic acid;2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid is O=C(O)C[n+]1ccn(CC(O)(P(=O)(O)O)P(=O)(O)O)c1.O=C(O)C[n+]1ccn(CC(O)(P(=O)([O-])O)P(=O)(O)O)c1.O=C(O)C[n+]1ccn(CC(O)(P(=O)([O-])O)P(=O)([O-])O)c1.O=C(O)C[n+]1ccn(CC(O)(P(=O)([O-])O)P(=O)([O-])O)c1.O=C(O)C[n+]1ccn(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])c1.

What is the InChIKey of bis([2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]-hydroxyphosphinate);[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;2-[3-(2-hydroxy-2,2-diphosphonatoethyl)imidazol-1-ium-1-yl]acetic acid;2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid?

The InChIKey is HIEAJDOHRRLWCN-UHFFFAOYSA-J. The full InChI is InChI=1S/5C7H12N2O9P2/c5*10-6(11)3-8-1-2-9(5-8)4-7(12,19(13,14)15)20(16,17)18/h5*1-2,5,12H,3-4H2,(H4-,10,11,13,14,15,16,17,18)/p-4.

What are the key properties of bis([2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]-hydroxyphosphinate);[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;2-[3-(2-hydroxy-2,2-diphosphonatoethyl)imidazol-1-ium-1-yl]acetic acid;2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid?

bis([2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]-hydroxyphosphinate);[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;2-[3-(2-hydroxy-2,2-diphosphonatoethyl)imidazol-1-ium-1-yl]acetic acid;2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid has a molecular weight of 1646.60 g/mol, XLogP of -16.38, 30 rotatable bonds, 21 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for bis([2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]-hydroxyphosphinate);[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;2-[3-(2-hydroxy-2,2-diphosphonatoethyl)imidazol-1-ium-1-yl]acetic acid;2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 162301167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).