3-(3-dodecylimidazol-1-ium-1-yl)propylphosphonic acid bromide

C18H36BrN2O3P — CID 87318987

IUPAC3-(3-dodecylimidazol-1-ium-1-yl)propylphosphonic acid bromide
SMILESCCCCCCCCCCCCn1cc[n+](CCCP(=O)(O)O)c1.[Br-]
InChIInChI=1S/C18H35N2O3P.BrH/c1-2-3-4-5-6-7-8-9-10-11-13-19-15-16-20(18-19)14-12-17-24(21,22)23;/h15-16,18H,2-14,17H2,1H3,(H-,21,22,23);1H
InChIKeyLQDMRGAMGMZSEL-UHFFFAOYSA-N
MW439.38 g/mol
LogP1.27
Rot. Bonds15

About 3-(3-dodecylimidazol-1-ium-1-yl)propylphosphonic acid bromide

3-(3-dodecylimidazol-1-ium-1-yl)propylphosphonic acid bromide (PubChem CID 87318987) has the molecular formula C18H36BrN2O3P and a molecular weight of 439.38 g/mol. Its IUPAC name is 3-(3-dodecylimidazol-1-ium-1-yl)propylphosphonic acid bromide.

Molecular Properties

Compound Name3-(3-dodecylimidazol-1-ium-1-yl)propylphosphonic acid bromide
PubChem CID87318987
Molecular FormulaC18H36BrN2O3P
Molecular Weight439.38 g/mol
Exact Mass438.16
IUPAC Name3-(3-dodecylimidazol-1-ium-1-yl)propylphosphonic acid bromide
SMILESCCCCCCCCCCCCn1cc[n+](CCCP(=O)(O)O)c1.[Br-]
InChIInChI=1S/C18H35N2O3P.BrH/c1-2-3-4-5-6-7-8-9-10-11-13-19-15-16-20(18-19)14-12-17-24(21,22)23;/h15-16,18H,2-14,17H2,1H3,(H-,21,22,23);1H
InChIKeyLQDMRGAMGMZSEL-UHFFFAOYSA-N
XLogP1.27
TPSA66.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1,3-dioctylimidazol-1-ium bromide
CID 141246153
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-di(icosyl)imidazol-1-ium bromide
CID 162511816
1,3-dihexylimidazol-1-ium bromide
CID 13045373
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1,3-dioctylimidazol-1-ium fluoride
CID 141499000

Frequently Asked Questions

What is the IUPAC name of 3-(3-dodecylimidazol-1-ium-1-yl)propylphosphonic acid bromide?
The IUPAC name of 3-(3-dodecylimidazol-1-ium-1-yl)propylphosphonic acid bromide (CID 87318987) is 3-(3-dodecylimidazol-1-ium-1-yl)propylphosphonic acid bromide.
What is the SMILES notation for 3-(3-dodecylimidazol-1-ium-1-yl)propylphosphonic acid bromide?
The canonical SMILES for 3-(3-dodecylimidazol-1-ium-1-yl)propylphosphonic acid bromide is CCCCCCCCCCCCn1cc[n+](CCCP(=O)(O)O)c1.[Br-].
What is the InChIKey of 3-(3-dodecylimidazol-1-ium-1-yl)propylphosphonic acid bromide?
The InChIKey is LQDMRGAMGMZSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N2O3P.BrH/c1-2-3-4-5-6-7-8-9-10-11-13-19-15-16-20(18-19)14-12-17-24(21,22)23;/h15-16,18H,2-14,17H2,1H3,(H-,21,22,23);1H.
What are the key properties of 3-(3-dodecylimidazol-1-ium-1-yl)propylphosphonic acid bromide?
3-(3-dodecylimidazol-1-ium-1-yl)propylphosphonic acid bromide has a molecular weight of 439.38 g/mol, XLogP of 1.27, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dodecylimidazol-1-ium-1-yl)propylphosphonic acid bromide is sourced from PubChem (CID 87318987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).