1-benzyl-3-heptyl-2-phenylimidazol-1-ium

C23H29N2+ — CID 87811611

IUPAC1-benzyl-3-heptyl-2-phenylimidazol-1-ium
SMILESCCCCCCCn1cc[n+](Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C23H29N2/c1-2-3-4-5-12-17-24-18-19-25(20-21-13-8-6-9-14-21)23(24)22-15-10-7-11-16-22/h6-11,13-16,18-19H,2-5,12,17,20H2,1H3/q+1
InChIKeyRVDNDMXQRKWJNT-UHFFFAOYSA-N
MW333.50 g/mol
LogP5.46
Rot. Bonds9

About 1-benzyl-3-heptyl-2-phenylimidazol-1-ium

1-benzyl-3-heptyl-2-phenylimidazol-1-ium (PubChem CID 87811611) has the molecular formula C23H29N2+ and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-benzyl-3-heptyl-2-phenylimidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-heptyl-2-phenylimidazol-1-ium
PubChem CID87811611
Molecular FormulaC23H29N2+
Molecular Weight333.50 g/mol
Exact Mass333.23
IUPAC Name1-benzyl-3-heptyl-2-phenylimidazol-1-ium
SMILESCCCCCCCn1cc[n+](Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C23H29N2/c1-2-3-4-5-12-17-24-18-19-25(20-21-13-8-6-9-14-21)23(24)22-15-10-7-11-16-22/h6-11,13-16,18-19H,2-5,12,17,20H2,1H3/q+1
InChIKeyRVDNDMXQRKWJNT-UHFFFAOYSA-N
XLogP5.46
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.50
LogP ≤ 55.46
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-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87808151
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-2-phenyl-3-tetradecylimidazol-3-ium
CID 87811205
1-dodecyl-2-phenyl-3-(phenylmethoxymethyl)imidazol-3-ium
CID 10389913
1-benzyl-2-ethyl-3-tridecylimidazol-1-ium
CID 87896717
1-benzyl-2-ethyl-3-octadecylimidazol-1-ium
CID 87805529
1-butyl-2-phenyl-3-propylimidazol-3-ium
CID 87806306
1-benzyl-2-nonadecyl-3-nonylimidazol-1-ium
CID 87807239
1-benzyl-2-octyl-3-undecylimidazol-1-ium
CID 87895747

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-heptyl-2-phenylimidazol-1-ium?
The IUPAC name of 1-benzyl-3-heptyl-2-phenylimidazol-1-ium (CID 87811611) is 1-benzyl-3-heptyl-2-phenylimidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-heptyl-2-phenylimidazol-1-ium?
The canonical SMILES for 1-benzyl-3-heptyl-2-phenylimidazol-1-ium is CCCCCCCn1cc[n+](Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-benzyl-3-heptyl-2-phenylimidazol-1-ium?
The InChIKey is RVDNDMXQRKWJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N2/c1-2-3-4-5-12-17-24-18-19-25(20-21-13-8-6-9-14-21)23(24)22-15-10-7-11-16-22/h6-11,13-16,18-19H,2-5,12,17,20H2,1H3/q+1.
What are the key properties of 1-benzyl-3-heptyl-2-phenylimidazol-1-ium?
1-benzyl-3-heptyl-2-phenylimidazol-1-ium has a molecular weight of 333.50 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-heptyl-2-phenylimidazol-1-ium is sourced from PubChem (CID 87811611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).