(1,3-dibutyl-2-methylimidazol-1-ium-4-yl)-diphenylphosphane

C24H32N2P+ — CID 156769292

IUPAC(1,3-dibutyl-2-methylimidazol-1-ium-4-yl)-diphenylphosphane
SMILESCCCCn1c(P(c2ccccc2)c2ccccc2)c[n+](CCCC)c1C
InChIInChI=1S/C24H32N2P/c1-4-6-18-25-20-24(26(21(25)3)19-7-5-2)27(22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,20H,4-7,18-19H2,1-3H3/q+1
InChIKeySRSSLKFJXVTZCV-UHFFFAOYSA-N
MW379.51 g/mol
LogP4.44
Rot. Bonds9

About (1,3-dibutyl-2-methylimidazol-1-ium-4-yl)-diphenylphosphane

(1,3-dibutyl-2-methylimidazol-1-ium-4-yl)-diphenylphosphane (PubChem CID 156769292) has the molecular formula C24H32N2P+ and a molecular weight of 379.51 g/mol. Its IUPAC name is (1,3-dibutyl-2-methylimidazol-1-ium-4-yl)-diphenylphosphane.

Molecular Properties

Compound Name(1,3-dibutyl-2-methylimidazol-1-ium-4-yl)-diphenylphosphane
PubChem CID156769292
Molecular FormulaC24H32N2P+
Molecular Weight379.51 g/mol
Exact Mass379.23
IUPAC Name(1,3-dibutyl-2-methylimidazol-1-ium-4-yl)-diphenylphosphane
SMILESCCCCn1c(P(c2ccccc2)c2ccccc2)c[n+](CCCC)c1C
InChIInChI=1S/C24H32N2P/c1-4-6-18-25-20-24(26(21(25)3)19-7-5-2)27(22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,20H,4-7,18-19H2,1-3H3/q+1
InChIKeySRSSLKFJXVTZCV-UHFFFAOYSA-N
XLogP4.44
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.44
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 (1,3-dibutyl-2-methylimidazol-1-ium-4-yl)-diphenylphosphane?
The IUPAC name of (1,3-dibutyl-2-methylimidazol-1-ium-4-yl)-diphenylphosphane (CID 156769292) is (1,3-dibutyl-2-methylimidazol-1-ium-4-yl)-diphenylphosphane.
What is the SMILES notation for (1,3-dibutyl-2-methylimidazol-1-ium-4-yl)-diphenylphosphane?
The canonical SMILES for (1,3-dibutyl-2-methylimidazol-1-ium-4-yl)-diphenylphosphane is CCCCn1c(P(c2ccccc2)c2ccccc2)c[n+](CCCC)c1C.
What is the InChIKey of (1,3-dibutyl-2-methylimidazol-1-ium-4-yl)-diphenylphosphane?
The InChIKey is SRSSLKFJXVTZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2P/c1-4-6-18-25-20-24(26(21(25)3)19-7-5-2)27(22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,20H,4-7,18-19H2,1-3H3/q+1.
What are the key properties of (1,3-dibutyl-2-methylimidazol-1-ium-4-yl)-diphenylphosphane?
(1,3-dibutyl-2-methylimidazol-1-ium-4-yl)-diphenylphosphane has a molecular weight of 379.51 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dibutyl-2-methylimidazol-1-ium-4-yl)-diphenylphosphane is sourced from PubChem (CID 156769292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).