sodium;2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid;[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;dioxido(oxo)phosphanium;[2-hydroxy-1-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]propan-2-yl]phosphonic acid;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-phosphonatoethyl]phosphinate;imidazol-1-yl(trimethyl)silane;methyl 2-chloroacetate;methyl 2-[3-(2-methoxy-2-oxoethyl)imidazol-3-ium-1-yl]acetate;dichloride;hydroxide;hydrate;dihydrochloride

C47H87Cl5N12NaO46P9Si-4 — CID 162282458

About sodium;2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid;[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;dioxido(oxo)phosphanium;[2-hydroxy-1-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]propan-2-yl]phosphonic acid;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-phosphonatoethyl]phosphinate;imidazol-1-yl(trimethyl)silane;methyl 2-chloroacetate;methyl 2-[3-(2-methoxy-2-oxoethyl)imidazol-3-ium-1-yl]acetate;dichloride;hydroxide;hydrate;dihydrochloride

sodium;2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid;[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;dioxido(oxo)phosphanium;[2-hydroxy-1-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]propan-2-yl]phosphonic acid;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-phosphonatoethyl]phosphinate;imidazol-1-yl(trimethyl)silane;methyl 2-chloroacetate;methyl 2-[3-(2-methoxy-2-oxoethyl)imidazol-3-ium-1-yl]acetate;dichloride;hydroxide;hydrate;dihydrochloride (PubChem CID 162282458) has the molecular formula C47H87Cl5N12NaO46P9Si-4 and a molecular weight of 2063.36 g/mol. Its IUPAC name is sodium;2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid;[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;dioxido(oxo)phosphanium;[2-hydroxy-1-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]propan-2-yl]phosphonic acid;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-phosphonatoethyl]phosphinate;imidazol-1-yl(trimethyl)silane;methyl 2-chloroacetate;methyl 2-[3-(2-methoxy-2-oxoethyl)imidazol-3-ium-1-yl]acetate;dichloride;hydroxide;hydrate;dihydrochloride.

Molecular Properties

• Compound Name: sodium;2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid;[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;dioxido(oxo)phosphanium;[2-hydroxy-1-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]propan-2-yl]phosphonic acid;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-phosphonatoethyl]phosphinate;imidazol-1-yl(trimethyl)silane;methyl 2-chloroacetate;methyl 2-[3-(2-methoxy-2-oxoethyl)imidazol-3-ium-1-yl]acetate;dichloride;hydroxide;hydrate;dihydrochloride
• PubChem CID: 162282458
• Molecular Formula: C47H87Cl5N12NaO46P9Si-4
• Molecular Weight: 2063.36 g/mol
• Exact Mass: 2060.06
• IUPAC Name: sodium;2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid;[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;dioxido(oxo)phosphanium;[2-hydroxy-1-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]propan-2-yl]phosphonic acid;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-phosphonatoethyl]phosphinate;imidazol-1-yl(trimethyl)silane;methyl 2-chloroacetate;methyl 2-[3-(2-methoxy-2-oxoethyl)imidazol-3-ium-1-yl]acetate;dichloride;hydroxide;hydrate;dihydrochloride
• SMILES: CC(O)(C[n+]1ccn(CC(O)(P(=O)(O)O)P(=O)(O)O)c1)P(=O)(O)O.COC(=O)CCl.COC(=O)Cn1cc[n+](CC(=O)OC)c1.C[Si](C)(C)n1ccnc1.Cl.Cl.O.O=C(O)C[n+]1ccn(CC(O)(P(=O)([O-])O)P(=O)(O)O)c1.O=C(O)Cn1cc[n+](CC(=O)O)c1.O=P([O-])(O)C(O)CN1C=CN(CC(O)(P(=O)([O-])[O-])P(=O)([O-])O)C1.O=[P+]([O-])[O-].[Cl-].[Cl-].[Na+].[OH-]
• InChI: InChI=1S/C9H13N2O4.C8H17N2O11P3.C7H17N2O11P3.C7H12N2O9P2.C7H8N2O4.C6H12N2Si.C3H5ClO2.4ClH.Na.HO3P.2H2O/c1-14-8(12)5-10-3-4-11(7-10)6-9(13)15-2;1-7(11,22(13,14)15)4-9-2-3-10(6-9)5-8(12,23(16,17)18)24(19,20)21;10-6(21(12,13)14)3-8-1-2-9(5-8)4-7(11,22(15,16)17)23(18,19)20;10-6(11)3-8-1-2-9(5-8)4-7(12,19(13,14)15)20(16,17)18;10-6(11)3-8-1-2-9(5-8)4-7(12)13;1-9(2,3)8-5-4-7-6-8;1-6-3(5)2-4;;;;;;1-4(2)3;;/h3-4,7H,5-6H2,1-2H3;2-3,6,11-12H,4-5H2,1H3,(H5-,13,14,15,16,17,18,19,20,21);1-2,6,10-11H,3-5H2,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);1-2,5,12H,3-4H2,(H4-,10,11,13,14,15,16,17,18);1-2,5H,3-4H2,(H-,10,11,12,13);4-6H,1-3H3;2H2,1H3;4*1H;;(H,1,2,3);2*1H2/q+1;;;;;;;;;;;+1;;;/p-6
• InChIKey: DSTJKIGTPQNLHS-UHFFFAOYSA-H
• XLogP: -20.86
• TPSA: 950.57 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 39
• Rotatable Bonds: 30
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2063.36
LogP ≤ 5	-20.86
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid;[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;dioxido(oxo)phosphanium;[2-hydroxy-1-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]propan-2-yl]phosphonic acid;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-phosphonatoethyl]phosphinate;imidazol-1-yl(trimethyl)silane;methyl 2-chloroacetate;methyl 2-[3-(2-methoxy-2-oxoethyl)imidazol-3-ium-1-yl]acetate;dichloride;hydroxide;hydrate;dihydrochloride?

The IUPAC name of sodium;2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid;[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;dioxido(oxo)phosphanium;[2-hydroxy-1-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]propan-2-yl]phosphonic acid;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-phosphonatoethyl]phosphinate;imidazol-1-yl(trimethyl)silane;methyl 2-chloroacetate;methyl 2-[3-(2-methoxy-2-oxoethyl)imidazol-3-ium-1-yl]acetate;dichloride;hydroxide;hydrate;dihydrochloride (CID 162282458) is sodium;2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid;[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;dioxido(oxo)phosphanium;[2-hydroxy-1-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]propan-2-yl]phosphonic acid;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-phosphonatoethyl]phosphinate;imidazol-1-yl(trimethyl)silane;methyl 2-chloroacetate;methyl 2-[3-(2-methoxy-2-oxoethyl)imidazol-3-ium-1-yl]acetate;dichloride;hydroxide;hydrate;dihydrochloride.

What is the SMILES notation for sodium;2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid;[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;dioxido(oxo)phosphanium;[2-hydroxy-1-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]propan-2-yl]phosphonic acid;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-phosphonatoethyl]phosphinate;imidazol-1-yl(trimethyl)silane;methyl 2-chloroacetate;methyl 2-[3-(2-methoxy-2-oxoethyl)imidazol-3-ium-1-yl]acetate;dichloride;hydroxide;hydrate;dihydrochloride?

The canonical SMILES for sodium;2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid;[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;dioxido(oxo)phosphanium;[2-hydroxy-1-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]propan-2-yl]phosphonic acid;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-phosphonatoethyl]phosphinate;imidazol-1-yl(trimethyl)silane;methyl 2-chloroacetate;methyl 2-[3-(2-methoxy-2-oxoethyl)imidazol-3-ium-1-yl]acetate;dichloride;hydroxide;hydrate;dihydrochloride is CC(O)(C[n+]1ccn(CC(O)(P(=O)(O)O)P(=O)(O)O)c1)P(=O)(O)O.COC(=O)CCl.COC(=O)Cn1cc[n+](CC(=O)OC)c1.C[Si](C)(C)n1ccnc1.Cl.Cl.O.O=C(O)C[n+]1ccn(CC(O)(P(=O)([O-])O)P(=O)(O)O)c1.O=C(O)Cn1cc[n+](CC(=O)O)c1.O=P([O-])(O)C(O)CN1C=CN(CC(O)(P(=O)([O-])[O-])P(=O)([O-])O)C1.O=[P+]([O-])[O-].[Cl-].[Cl-].[Na+].[OH-].

What is the InChIKey of sodium;2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid;[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;dioxido(oxo)phosphanium;[2-hydroxy-1-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]propan-2-yl]phosphonic acid;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-phosphonatoethyl]phosphinate;imidazol-1-yl(trimethyl)silane;methyl 2-chloroacetate;methyl 2-[3-(2-methoxy-2-oxoethyl)imidazol-3-ium-1-yl]acetate;dichloride;hydroxide;hydrate;dihydrochloride?

The InChIKey is DSTJKIGTPQNLHS-UHFFFAOYSA-H. The full InChI is InChI=1S/C9H13N2O4.C8H17N2O11P3.C7H17N2O11P3.C7H12N2O9P2.C7H8N2O4.C6H12N2Si.C3H5ClO2.4ClH.Na.HO3P.2H2O/c1-14-8(12)5-10-3-4-11(7-10)6-9(13)15-2;1-7(11,22(13,14)15)4-9-2-3-10(6-9)5-8(12,23(16,17)18)24(19,20)21;10-6(21(12,13)14)3-8-1-2-9(5-8)4-7(11,22(15,16)17)23(18,19)20;10-6(11)3-8-1-2-9(5-8)4-7(12,19(13,14)15)20(16,17)18;10-6(11)3-8-1-2-9(5-8)4-7(12)13;1-9(2,3)8-5-4-7-6-8;1-6-3(5)2-4;;;;;;1-4(2)3;;/h3-4,7H,5-6H2,1-2H3;2-3,6,11-12H,4-5H2,1H3,(H5-,13,14,15,16,17,18,19,20,21);1-2,6,10-11H,3-5H2,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);1-2,5,12H,3-4H2,(H4-,10,11,13,14,15,16,17,18);1-2,5H,3-4H2,(H-,10,11,12,13);4-6H,1-3H3;2H2,1H3;4*1H;;(H,1,2,3);2*1H2/q+1;;;;;;;;;;;+1;;;/p-6.

What are the key properties of sodium;2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid;[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;dioxido(oxo)phosphanium;[2-hydroxy-1-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]propan-2-yl]phosphonic acid;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-phosphonatoethyl]phosphinate;imidazol-1-yl(trimethyl)silane;methyl 2-chloroacetate;methyl 2-[3-(2-methoxy-2-oxoethyl)imidazol-3-ium-1-yl]acetate;dichloride;hydroxide;hydrate;dihydrochloride?

sodium;2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid;[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;dioxido(oxo)phosphanium;[2-hydroxy-1-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]propan-2-yl]phosphonic acid;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-phosphonatoethyl]phosphinate;imidazol-1-yl(trimethyl)silane;methyl 2-chloroacetate;methyl 2-[3-(2-methoxy-2-oxoethyl)imidazol-3-ium-1-yl]acetate;dichloride;hydroxide;hydrate;dihydrochloride has a molecular weight of 2063.36 g/mol, XLogP of -20.86, 30 rotatable bonds, 19 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[3-(carboxymethyl)imidazol-3-ium-1-yl]acetic acid;[2-[3-(carboxymethyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate;dioxido(oxo)phosphanium;[2-hydroxy-1-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]propan-2-yl]phosphonic acid;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]ethyl]-2H-imidazol-1-yl]-1-phosphonatoethyl]phosphinate;imidazol-1-yl(trimethyl)silane;methyl 2-chloroacetate;methyl 2-[3-(2-methoxy-2-oxoethyl)imidazol-3-ium-1-yl]acetate;dichloride;hydroxide;hydrate;dihydrochloride is sourced from PubChem (CID 162282458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).