1-butyl-2-phenyl-3-propylimidazol-3-ium

C16H23N2+ — CID 87806306

IUPAC1-butyl-2-phenyl-3-propylimidazol-3-ium
SMILESCCCCn1cc[n+](CCC)c1-c1ccccc1
InChIInChI=1S/C16H23N2/c1-3-5-12-18-14-13-17(11-4-2)16(18)15-9-7-6-8-10-15/h6-10,13-14H,3-5,11-12H2,1-2H3/q+1
InChIKeyYNPALQAQMKWJBA-UHFFFAOYSA-N
MW243.37 g/mol
LogP3.65
Rot. Bonds6

About 1-butyl-2-phenyl-3-propylimidazol-3-ium

1-butyl-2-phenyl-3-propylimidazol-3-ium (PubChem CID 87806306) has the molecular formula C16H23N2+ and a molecular weight of 243.37 g/mol. Its IUPAC name is 1-butyl-2-phenyl-3-propylimidazol-3-ium.

Molecular Properties

Compound Name1-butyl-2-phenyl-3-propylimidazol-3-ium
PubChem CID87806306
Molecular FormulaC16H23N2+
Molecular Weight243.37 g/mol
Exact Mass243.19
IUPAC Name1-butyl-2-phenyl-3-propylimidazol-3-ium
SMILESCCCCn1cc[n+](CCC)c1-c1ccccc1
InChIInChI=1S/C16H23N2/c1-3-5-12-18-14-13-17(11-4-2)16(18)15-9-7-6-8-10-15/h6-10,13-14H,3-5,11-12H2,1-2H3/q+1
InChIKeyYNPALQAQMKWJBA-UHFFFAOYSA-N
XLogP3.65
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-phenyl-3-tetradecylimidazol-3-ium
CID 87811205
1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium
CID 87805437
1-decyl-2-phenyl-3-tridecylimidazol-3-ium
CID 87811425
1-heptyl-3-nonyl-2-phenylimidazol-1-ium
CID 87811198
1-nonadecyl-3-octyl-2-phenylimidazol-1-ium
CID 87897127
1-butyl-3-ethyl-2-phenylimidazol-1-ium
CID 87808248
1-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87808151
1-benzyl-3-heptyl-2-phenylimidazol-1-ium
CID 87811611
1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium
CID 10072489
1-dodecyl-3-(ethoxymethyl)-2-phenylimidazol-3-ium chloride
CID 10454048
1-(dodecoxymethyl)-3-dodecyl-2-phenylimidazol-1-ium
CID 10460146
1-dodecyl-3-(dodecylsulfanylmethyl)-2-phenylimidazol-3-ium
CID 10370639

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-phenyl-3-propylimidazol-3-ium?
The IUPAC name of 1-butyl-2-phenyl-3-propylimidazol-3-ium (CID 87806306) is 1-butyl-2-phenyl-3-propylimidazol-3-ium.
What is the SMILES notation for 1-butyl-2-phenyl-3-propylimidazol-3-ium?
The canonical SMILES for 1-butyl-2-phenyl-3-propylimidazol-3-ium is CCCCn1cc[n+](CCC)c1-c1ccccc1.
What is the InChIKey of 1-butyl-2-phenyl-3-propylimidazol-3-ium?
The InChIKey is YNPALQAQMKWJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N2/c1-3-5-12-18-14-13-17(11-4-2)16(18)15-9-7-6-8-10-15/h6-10,13-14H,3-5,11-12H2,1-2H3/q+1.
What are the key properties of 1-butyl-2-phenyl-3-propylimidazol-3-ium?
1-butyl-2-phenyl-3-propylimidazol-3-ium has a molecular weight of 243.37 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-phenyl-3-propylimidazol-3-ium is sourced from PubChem (CID 87806306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).