1-butyl-3-phenyl-2-undecylimidazol-1-ium

C24H39N2+ — CID 87808262

IUPAC1-butyl-3-phenyl-2-undecylimidazol-1-ium
SMILESCCCCCCCCCCCc1n(-c2ccccc2)cc[n+]1CCCC
InChIInChI=1S/C24H39N2/c1-3-5-7-8-9-10-11-12-16-19-24-25(20-6-4-2)21-22-26(24)23-17-14-13-15-18-23/h13-15,17-18,21-22H,3-12,16,19-20H2,1-2H3/q+1
InChIKeyMFSNCGXJAMYDOX-UHFFFAOYSA-N
MW355.59 g/mol
LogP6.64
Rot. Bonds14

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

1-butyl-3-phenyl-2-undecylimidazol-1-ium (PubChem CID 87808262) has the molecular formula C24H39N2+ and a molecular weight of 355.59 g/mol. Its IUPAC name is 1-butyl-3-phenyl-2-undecylimidazol-1-ium.

Molecular Properties

Compound Name1-butyl-3-phenyl-2-undecylimidazol-1-ium
PubChem CID87808262
Molecular FormulaC24H39N2+
Molecular Weight355.59 g/mol
Exact Mass355.31
IUPAC Name1-butyl-3-phenyl-2-undecylimidazol-1-ium
SMILESCCCCCCCCCCCc1n(-c2ccccc2)cc[n+]1CCCC
InChIInChI=1S/C24H39N2/c1-3-5-7-8-9-10-11-12-16-19-24-25(20-6-4-2)21-22-26(24)23-17-14-13-15-18-23/h13-15,17-18,21-22H,3-12,16,19-20H2,1-2H3/q+1
InChIKeyMFSNCGXJAMYDOX-UHFFFAOYSA-N
XLogP6.64
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.59
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-pentadecyl-3-phenyl-2-undecylimidazol-1-ium
CID 87810411
1-octadecyl-2-pentadecyl-3-phenylimidazol-1-ium
CID 87806987
1-dodecyl-2-pentyl-3-phenylimidazol-1-ium
CID 87811153
1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium
CID 87897585
2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium
CID 87896052
1-decyl-2-nonyl-3-phenylimidazol-1-ium
CID 87808367
1-decyl-2-hexadecyl-3-phenylimidazol-1-ium
CID 87897290
2-octadecyl-1-phenyl-3-propylimidazol-3-ium
CID 87807907
1-phenyl-3-propyl-2-undecylimidazol-3-ium
CID 87809743
1-ethyl-2-nonyl-3-phenylimidazol-1-ium
CID 87809089
2-ethyl-1-octadecyl-3-phenylimidazol-1-ium
CID 87807055
2-ethyl-1-phenyl-3-tetradecylimidazol-3-ium
CID 87806792

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-phenyl-2-undecylimidazol-1-ium?
The IUPAC name of 1-butyl-3-phenyl-2-undecylimidazol-1-ium (CID 87808262) is 1-butyl-3-phenyl-2-undecylimidazol-1-ium.
What is the SMILES notation for 1-butyl-3-phenyl-2-undecylimidazol-1-ium?
The canonical SMILES for 1-butyl-3-phenyl-2-undecylimidazol-1-ium is CCCCCCCCCCCc1n(-c2ccccc2)cc[n+]1CCCC.
What is the InChIKey of 1-butyl-3-phenyl-2-undecylimidazol-1-ium?
The InChIKey is MFSNCGXJAMYDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N2/c1-3-5-7-8-9-10-11-12-16-19-24-25(20-6-4-2)21-22-26(24)23-17-14-13-15-18-23/h13-15,17-18,21-22H,3-12,16,19-20H2,1-2H3/q+1.
What are the key properties of 1-butyl-3-phenyl-2-undecylimidazol-1-ium?
1-butyl-3-phenyl-2-undecylimidazol-1-ium has a molecular weight of 355.59 g/mol, XLogP of 6.64, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-phenyl-2-undecylimidazol-1-ium is sourced from PubChem (CID 87808262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).