[1-hydroxy-2-(3-pentylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid

C10H21N2O7P2+ — CID 71625855

IUPAC[1-hydroxy-2-(3-pentylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
SMILESCCCCCn1cc[n+](CC(O)(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C10H20N2O7P2/c1-2-3-4-5-11-6-7-12(9-11)8-10(13,20(14,15)16)21(17,18)19/h6-7,9,13H,2-5,8H2,1H3,(H3-,14,15,16,17,18,19)/p+1
InChIKeyAFKPRRPXAKQUAV-UHFFFAOYSA-O
MW343.23 g/mol
LogP-0.03
Rot. Bonds8

About [1-hydroxy-2-(3-pentylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid

[1-hydroxy-2-(3-pentylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid (PubChem CID 71625855) has the molecular formula C10H21N2O7P2+ and a molecular weight of 343.23 g/mol. Its IUPAC name is [1-hydroxy-2-(3-pentylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-2-(3-pentylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
PubChem CID71625855
Molecular FormulaC10H21N2O7P2+
Molecular Weight343.23 g/mol
Exact Mass343.08
IUPAC Name[1-hydroxy-2-(3-pentylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
SMILESCCCCCn1cc[n+](CC(O)(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C10H20N2O7P2/c1-2-3-4-5-11-6-7-12(9-11)8-10(13,20(14,15)16)21(17,18)19/h6-7,9,13H,2-5,8H2,1H3,(H3-,14,15,16,17,18,19)/p+1
InChIKeyAFKPRRPXAKQUAV-UHFFFAOYSA-O
XLogP-0.03
TPSA144.10 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 5-0.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

hydroxy-[(1S)-1-hydroxy-2-(3-octylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphinate
CID 137349775
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-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
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
3-(3-dodecylimidazol-1-ium-1-yl)propylphosphonic acid bromide
CID 87318987
2-(3-octadecylimidazol-1-ium-1-yl)acetamide
CID 101244526
[2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 165109866
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-(3-pentylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [1-hydroxy-2-(3-pentylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid (CID 71625855) is [1-hydroxy-2-(3-pentylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-2-(3-pentylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-2-(3-pentylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid is CCCCCn1cc[n+](CC(O)(P(=O)(O)O)P(=O)(O)O)c1.
What is the InChIKey of [1-hydroxy-2-(3-pentylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is AFKPRRPXAKQUAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H20N2O7P2/c1-2-3-4-5-11-6-7-12(9-11)8-10(13,20(14,15)16)21(17,18)19/h6-7,9,13H,2-5,8H2,1H3,(H3-,14,15,16,17,18,19)/p+1.
What are the key properties of [1-hydroxy-2-(3-pentylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid?
[1-hydroxy-2-(3-pentylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 343.23 g/mol, XLogP of -0.03, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-(3-pentylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 71625855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).