hydroxy-[(1S)-1-hydroxy-2-(3-octylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphinate

C13H26N2O7P2 — CID 137349775

IUPAChydroxy-[(1S)-1-hydroxy-2-(3-octylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphinate
SMILESCCCCCCCCn1cc[n+](C[C@](O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C13H26N2O7P2/c1-2-3-4-5-6-7-8-14-9-10-15(12-14)11-13(16,23(17,18)19)24(20,21)22/h9-10,12,16H,2-8,11H2,1H3,(H3-,17,18,19,20,21,22)
InChIKeyAZKPHAACXOXPFR-UHFFFAOYSA-N
MW384.31 g/mol
LogP0.51
Rot. Bonds11

About hydroxy-[(1S)-1-hydroxy-2-(3-octylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphinate

hydroxy-[(1S)-1-hydroxy-2-(3-octylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphinate (PubChem CID 137349775) has the molecular formula C13H26N2O7P2 and a molecular weight of 384.31 g/mol. Its IUPAC name is hydroxy-[(1S)-1-hydroxy-2-(3-octylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphinate.

Molecular Properties

Compound Namehydroxy-[(1S)-1-hydroxy-2-(3-octylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphinate
PubChem CID137349775
Molecular FormulaC13H26N2O7P2
Molecular Weight384.31 g/mol
Exact Mass384.12
IUPAC Namehydroxy-[(1S)-1-hydroxy-2-(3-octylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphinate
SMILESCCCCCCCCn1cc[n+](C[C@](O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C13H26N2O7P2/c1-2-3-4-5-6-7-8-14-9-10-15(12-14)11-13(16,23(17,18)19)24(20,21)22/h9-10,12,16H,2-8,11H2,1H3,(H3-,17,18,19,20,21,22)
InChIKeyAZKPHAACXOXPFR-UHFFFAOYSA-N
XLogP0.51
TPSA146.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze hydroxy-[(1S)-1-hydroxy-2-(3-octylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-hydroxy-2-(3-pentylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
CID 71625855
2-methyl-1-(3-octylimidazol-1-ium-1-yl)propan-2-ol bromide
CID 142695907
[2-(3-decylimidazol-1-ium-1-yl)-1-hydroxy-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium
CID 117071727
[2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate
CID 165109865
carbanide;bis([1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid);bis(hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]imidazol-1-ium-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate);hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxy-[1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-3-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxide
CID 162301466
carbanide;carbanylium;[1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxy-[1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-3-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]-2-phosphonoethyl]imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphinate;methane
CID 162272433
carbanide;[1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid;bis(hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]imidazol-1-ium-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate);hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxy-[1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-3-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]-2-phosphonoethyl]imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphinate;hydrate
CID 162300765
[2-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
CID 71624439
[1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid
CID 71624437
[2-(3-heptylimidazol-1-ium-1-yl)-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
CID 137349403
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
3-(3-dodecylimidazol-1-ium-1-yl)propylphosphonic acid bromide
CID 87318987

Frequently Asked Questions

What is the IUPAC name of hydroxy-[(1S)-1-hydroxy-2-(3-octylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphinate?
The IUPAC name of hydroxy-[(1S)-1-hydroxy-2-(3-octylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphinate (CID 137349775) is hydroxy-[(1S)-1-hydroxy-2-(3-octylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphinate.
What is the SMILES notation for hydroxy-[(1S)-1-hydroxy-2-(3-octylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphinate?
The canonical SMILES for hydroxy-[(1S)-1-hydroxy-2-(3-octylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphinate is CCCCCCCCn1cc[n+](C[C@](O)(P(=O)([O-])O)P(=O)(O)O)c1.
What is the InChIKey of hydroxy-[(1S)-1-hydroxy-2-(3-octylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphinate?
The InChIKey is AZKPHAACXOXPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O7P2/c1-2-3-4-5-6-7-8-14-9-10-15(12-14)11-13(16,23(17,18)19)24(20,21)22/h9-10,12,16H,2-8,11H2,1H3,(H3-,17,18,19,20,21,22).
What are the key properties of hydroxy-[(1S)-1-hydroxy-2-(3-octylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphinate?
hydroxy-[(1S)-1-hydroxy-2-(3-octylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphinate has a molecular weight of 384.31 g/mol, XLogP of 0.51, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[(1S)-1-hydroxy-2-(3-octylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphinate is sourced from PubChem (CID 137349775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).