3-(2,3-dimethylimidazol-3-ium-1-yl)propyl-diphenylphosphane

C20H24N2P+ — CID 101461255

IUPAC3-(2,3-dimethylimidazol-3-ium-1-yl)propyl-diphenylphosphane
SMILESCc1n(CCCP(c2ccccc2)c2ccccc2)cc[n+]1C
InChIInChI=1S/C20H24N2P/c1-18-21(2)15-16-22(18)14-9-17-23(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-8,10-13,15-16H,9,14,17H2,1-2H3/q+1
InChIKeyZQLQTAIKYASEEA-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.14
Rot. Bonds6

About 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl-diphenylphosphane

3-(2,3-dimethylimidazol-3-ium-1-yl)propyl-diphenylphosphane (PubChem CID 101461255) has the molecular formula C20H24N2P+ and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl-diphenylphosphane.

Molecular Properties

Compound Name3-(2,3-dimethylimidazol-3-ium-1-yl)propyl-diphenylphosphane
PubChem CID101461255
Molecular FormulaC20H24N2P+
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name3-(2,3-dimethylimidazol-3-ium-1-yl)propyl-diphenylphosphane
SMILESCc1n(CCCP(c2ccccc2)c2ccccc2)cc[n+]1C
InChIInChI=1S/C20H24N2P/c1-18-21(2)15-16-22(18)14-9-17-23(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-8,10-13,15-16H,9,14,17H2,1-2H3/q+1
InChIKeyZQLQTAIKYASEEA-UHFFFAOYSA-N
XLogP3.14
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl-diphenylphosphane?
The IUPAC name of 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl-diphenylphosphane (CID 101461255) is 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl-diphenylphosphane.
What is the SMILES notation for 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl-diphenylphosphane?
The canonical SMILES for 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl-diphenylphosphane is Cc1n(CCCP(c2ccccc2)c2ccccc2)cc[n+]1C.
What is the InChIKey of 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl-diphenylphosphane?
The InChIKey is ZQLQTAIKYASEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2P/c1-18-21(2)15-16-22(18)14-9-17-23(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-8,10-13,15-16H,9,14,17H2,1-2H3/q+1.
What are the key properties of 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl-diphenylphosphane?
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl-diphenylphosphane has a molecular weight of 323.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylimidazol-3-ium-1-yl)propyl-diphenylphosphane is sourced from PubChem (CID 101461255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).