(1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane

C20H24N2P+ — CID 11476891

IUPAC(1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane
SMILESCCCCn1cc[n+](C)c1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H24N2P/c1-3-4-15-22-17-16-21(2)20(22)23(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16-17H,3-4,15H2,1-2H3/q+1
InChIKeySTSPWIXBRNKNNW-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.87
Rot. Bonds6

About (1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane

(1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane (PubChem CID 11476891) has the molecular formula C20H24N2P+ and a molecular weight of 323.40 g/mol. Its IUPAC name is (1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane.

Molecular Properties

Compound Name(1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane
PubChem CID11476891
Molecular FormulaC20H24N2P+
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name(1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane
SMILESCCCCn1cc[n+](C)c1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H24N2P/c1-3-4-15-22-17-16-21(2)20(22)23(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16-17H,3-4,15H2,1-2H3/q+1
InChIKeySTSPWIXBRNKNNW-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
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 (1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane?
The IUPAC name of (1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane (CID 11476891) is (1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane.
What is the SMILES notation for (1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane?
The canonical SMILES for (1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane is CCCCn1cc[n+](C)c1P(c1ccccc1)c1ccccc1.
What is the InChIKey of (1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane?
The InChIKey is STSPWIXBRNKNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2P/c1-3-4-15-22-17-16-21(2)20(22)23(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16-17H,3-4,15H2,1-2H3/q+1.
What are the key properties of (1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane?
(1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane has a molecular weight of 323.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-methylimidazol-3-ium-2-yl)-diphenylphosphane is sourced from PubChem (CID 11476891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).