[3-(3-butylimidazol-3-ium-1-yl)phenyl]methyl-diphenylphosphane

C26H28N2P+ — CID 139168118

IUPAC[3-(3-butylimidazol-3-ium-1-yl)phenyl]methyl-diphenylphosphane
SMILESCCCC[n+]1ccn(-c2cccc(CP(c3ccccc3)c3ccccc3)c2)c1
InChIInChI=1S/C26H28N2P/c1-2-3-17-27-18-19-28(22-27)24-12-10-11-23(20-24)21-29(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-16,18-20,22H,2-3,17,21H2,1H3/q+1
InChIKeyNVQSEKXRRDHUKE-UHFFFAOYSA-N
MW399.50 g/mol
LogP5.20
Rot. Bonds8

About [3-(3-butylimidazol-3-ium-1-yl)phenyl]methyl-diphenylphosphane

[3-(3-butylimidazol-3-ium-1-yl)phenyl]methyl-diphenylphosphane (PubChem CID 139168118) has the molecular formula C26H28N2P+ and a molecular weight of 399.50 g/mol. Its IUPAC name is [3-(3-butylimidazol-3-ium-1-yl)phenyl]methyl-diphenylphosphane.

Molecular Properties

Compound Name[3-(3-butylimidazol-3-ium-1-yl)phenyl]methyl-diphenylphosphane
PubChem CID139168118
Molecular FormulaC26H28N2P+
Molecular Weight399.50 g/mol
Exact Mass399.20
IUPAC Name[3-(3-butylimidazol-3-ium-1-yl)phenyl]methyl-diphenylphosphane
SMILESCCCC[n+]1ccn(-c2cccc(CP(c3ccccc3)c3ccccc3)c2)c1
InChIInChI=1S/C26H28N2P/c1-2-3-17-27-18-19-28(22-27)24-12-10-11-23(20-24)21-29(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-16,18-20,22H,2-3,17,21H2,1H3/q+1
InChIKeyNVQSEKXRRDHUKE-UHFFFAOYSA-N
XLogP5.20
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 55.20
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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Related Compounds

1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
CID 139178667
1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide
CID 90374052
1-heptyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253073
1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide
CID 87307264
1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide
CID 87306883
2-(3-butylimidazol-3-ium-1-yl)pyridine
CID 12028834
1-(10-methylundecyl)-3-phenylimidazol-1-ium
CID 87807041
bis(2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine);bis(gold(1+));bis(gold(3+));dodecabromide
CID 139108545
1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide
CID 89401578
bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium
CID 50942295
1-(9H-fluoren-2-yl)-3-hexylimidazol-3-ium tetrafluoroborate
CID 131747832
1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium
CID 102574086

Frequently Asked Questions

What is the IUPAC name of [3-(3-butylimidazol-3-ium-1-yl)phenyl]methyl-diphenylphosphane?
The IUPAC name of [3-(3-butylimidazol-3-ium-1-yl)phenyl]methyl-diphenylphosphane (CID 139168118) is [3-(3-butylimidazol-3-ium-1-yl)phenyl]methyl-diphenylphosphane.
What is the SMILES notation for [3-(3-butylimidazol-3-ium-1-yl)phenyl]methyl-diphenylphosphane?
The canonical SMILES for [3-(3-butylimidazol-3-ium-1-yl)phenyl]methyl-diphenylphosphane is CCCC[n+]1ccn(-c2cccc(CP(c3ccccc3)c3ccccc3)c2)c1.
What is the InChIKey of [3-(3-butylimidazol-3-ium-1-yl)phenyl]methyl-diphenylphosphane?
The InChIKey is NVQSEKXRRDHUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2P/c1-2-3-17-27-18-19-28(22-27)24-12-10-11-23(20-24)21-29(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-16,18-20,22H,2-3,17,21H2,1H3/q+1.
What are the key properties of [3-(3-butylimidazol-3-ium-1-yl)phenyl]methyl-diphenylphosphane?
[3-(3-butylimidazol-3-ium-1-yl)phenyl]methyl-diphenylphosphane has a molecular weight of 399.50 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-butylimidazol-3-ium-1-yl)phenyl]methyl-diphenylphosphane is sourced from PubChem (CID 139168118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).