1-butyl-2,3-diphenylimidazol-1-ium

C19H21N2+ — CID 87808145

IUPAC1-butyl-2,3-diphenylimidazol-1-ium
SMILESCCCC[n+]1ccn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C19H21N2/c1-2-3-14-20-15-16-21(18-12-8-5-9-13-18)19(20)17-10-6-4-7-11-17/h4-13,15-16H,2-3,14H2,1H3/q+1
InChIKeyCNMQFUGPTQNDNM-UHFFFAOYSA-N
MW277.39 g/mol
LogP4.23
Rot. Bonds5

About 1-butyl-2,3-diphenylimidazol-1-ium

1-butyl-2,3-diphenylimidazol-1-ium (PubChem CID 87808145) has the molecular formula C19H21N2+ and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-butyl-2,3-diphenylimidazol-1-ium.

Molecular Properties

Compound Name1-butyl-2,3-diphenylimidazol-1-ium
PubChem CID87808145
Molecular FormulaC19H21N2+
Molecular Weight277.39 g/mol
Exact Mass277.17
IUPAC Name1-butyl-2,3-diphenylimidazol-1-ium
SMILESCCCC[n+]1ccn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C19H21N2/c1-2-3-14-20-15-16-21(18-12-8-5-9-13-18)19(20)17-10-6-4-7-11-17/h4-13,15-16H,2-3,14H2,1H3/q+1
InChIKeyCNMQFUGPTQNDNM-UHFFFAOYSA-N
XLogP4.23
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 54.23
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-heptyl-2,3-diphenylimidazol-1-ium
CID 87809749
1,2-diphenyl-3-tetradecylimidazol-3-ium
CID 87806578
1-nonadecyl-2,3-diphenylimidazol-1-ium
CID 87810380
1-ethyl-2,3-diphenylimidazol-1-ium
CID 87805363
1-butyl-3-ethyl-2-phenylimidazol-1-ium
CID 87808248
1-butyl-3-phenyl-2-undecylimidazol-1-ium
CID 87808262
2-ethyl-1-octadecyl-3-phenylimidazol-1-ium
CID 87807055
2-ethyl-1-phenyl-3-tetradecylimidazol-3-ium
CID 87806792
1-octadecyl-2-pentadecyl-3-phenylimidazol-1-ium
CID 87806987
1-pentadecyl-3-phenyl-2-undecylimidazol-1-ium
CID 87810411
1-dodecyl-2-pentyl-3-phenylimidazol-1-ium
CID 87811153
1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium
CID 87897585

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-diphenylimidazol-1-ium?
The IUPAC name of 1-butyl-2,3-diphenylimidazol-1-ium (CID 87808145) is 1-butyl-2,3-diphenylimidazol-1-ium.
What is the SMILES notation for 1-butyl-2,3-diphenylimidazol-1-ium?
The canonical SMILES for 1-butyl-2,3-diphenylimidazol-1-ium is CCCC[n+]1ccn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-butyl-2,3-diphenylimidazol-1-ium?
The InChIKey is CNMQFUGPTQNDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2/c1-2-3-14-20-15-16-21(18-12-8-5-9-13-18)19(20)17-10-6-4-7-11-17/h4-13,15-16H,2-3,14H2,1H3/q+1.
What are the key properties of 1-butyl-2,3-diphenylimidazol-1-ium?
1-butyl-2,3-diphenylimidazol-1-ium has a molecular weight of 277.39 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-diphenylimidazol-1-ium is sourced from PubChem (CID 87808145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).