carbanide;carbanylium;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-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid;methane

C31H57N8O36P8- — CID 162272402

IUPACcarbanide;carbanylium;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-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid;methane
SMILESC.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.[CH3+].[CH3-]
InChIInChI=1S/4C7H12N2O9P2.CH4.2CH3/c4*10-6(11)3-8-1-2-9(5-8)4-7(12,19(13,14)15)20(16,17)18;;;/h4*1-2,5,12H,3-4H2,(H4-,10,11,13,14,15,16,17,18);1H4;2*1H3/q;;;;;-1;+1/p-1
InChIKeyKDUMAOBGVIQNDO-UHFFFAOYSA-M
MW1365.61 g/mol
LogP-10.18
Rot. Bonds24

About carbanide;carbanylium;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-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid;methane

carbanide;carbanylium;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-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid;methane (PubChem CID 162272402) has the molecular formula C31H57N8O36P8- and a molecular weight of 1365.61 g/mol. Its IUPAC name is carbanide;carbanylium;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-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid;methane.

Molecular Properties

Compound Namecarbanide;carbanylium;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-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid;methane
PubChem CID162272402
Molecular FormulaC31H57N8O36P8-
Molecular Weight1365.61 g/mol
Exact Mass1365.08
IUPAC Namecarbanide;carbanylium;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-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid;methane
SMILESC.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.[CH3+].[CH3-]
InChIInChI=1S/4C7H12N2O9P2.CH4.2CH3/c4*10-6(11)3-8-1-2-9(5-8)4-7(12,19(13,14)15)20(16,17)18;;;/h4*1-2,5,12H,3-4H2,(H4-,10,11,13,14,15,16,17,18);1H4;2*1H3/q;;;;;-1;+1/p-1
InChIKeyKDUMAOBGVIQNDO-UHFFFAOYSA-M
XLogP-10.18
TPSA739.75 Ų
H-Bond Donors19
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001365.61
LogP ≤ 5-10.18
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;carbanylium;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-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid;methane?
The IUPAC name of carbanide;carbanylium;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-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid;methane (CID 162272402) is carbanide;carbanylium;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-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid;methane.
What is the SMILES notation for carbanide;carbanylium;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-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid;methane?
The canonical SMILES for carbanide;carbanylium;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-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid;methane is C.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.[CH3+].[CH3-].
What is the InChIKey of carbanide;carbanylium;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-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid;methane?
The InChIKey is KDUMAOBGVIQNDO-UHFFFAOYSA-M. The full InChI is InChI=1S/4C7H12N2O9P2.CH4.2CH3/c4*10-6(11)3-8-1-2-9(5-8)4-7(12,19(13,14)15)20(16,17)18;;;/h4*1-2,5,12H,3-4H2,(H4-,10,11,13,14,15,16,17,18);1H4;2*1H3/q;;;;;-1;+1/p-1.
What are the key properties of carbanide;carbanylium;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-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid;methane?
carbanide;carbanylium;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-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid;methane has a molecular weight of 1365.61 g/mol, XLogP of -10.18, 24 rotatable bonds, 19 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;carbanylium;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-diphosphonoethyl)imidazol-1-ium-1-yl]acetic acid;methane is sourced from PubChem (CID 162272402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).