1-benzyl-3-pentyl-2-tridecylimidazol-1-ium

C28H47N2+ — CID 87808178

IUPAC1-benzyl-3-pentyl-2-tridecylimidazol-1-ium
SMILESCCCCCCCCCCCCCc1n(CCCCC)cc[n+]1Cc1ccccc1
InChIInChI=1S/C28H47N2/c1-3-5-7-8-9-10-11-12-13-14-18-22-28-29(23-19-6-4-2)24-25-30(28)26-27-20-16-15-17-21-27/h15-17,20-21,24-25H,3-14,18-19,22-23,26H2,1-2H3/q+1
InChIKeyRPSNMGOCSGHGBZ-UHFFFAOYSA-N
MW411.70 g/mol
LogP7.87
Rot. Bonds18

About 1-benzyl-3-pentyl-2-tridecylimidazol-1-ium

1-benzyl-3-pentyl-2-tridecylimidazol-1-ium (PubChem CID 87808178) has the molecular formula C28H47N2+ and a molecular weight of 411.70 g/mol. Its IUPAC name is 1-benzyl-3-pentyl-2-tridecylimidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-pentyl-2-tridecylimidazol-1-ium
PubChem CID87808178
Molecular FormulaC28H47N2+
Molecular Weight411.70 g/mol
Exact Mass411.37
IUPAC Name1-benzyl-3-pentyl-2-tridecylimidazol-1-ium
SMILESCCCCCCCCCCCCCc1n(CCCCC)cc[n+]1Cc1ccccc1
InChIInChI=1S/C28H47N2/c1-3-5-7-8-9-10-11-12-13-14-18-22-28-29(23-19-6-4-2)24-25-30(28)26-27-20-16-15-17-21-27/h15-17,20-21,24-25H,3-14,18-19,22-23,26H2,1-2H3/q+1
InChIKeyRPSNMGOCSGHGBZ-UHFFFAOYSA-N
XLogP7.87
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.70
LogP ≤ 57.87
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-benzyl-2-decyl-3-dodecylimidazol-1-ium
CID 87806376
1-benzyl-2-octyl-3-undecylimidazol-1-ium
CID 87895747
1-benzyl-2-nonadecyl-3-nonylimidazol-1-ium
CID 87807239
1-benzyl-3-octadecyl-2-undecylimidazol-1-ium
CID 87895917
1-benzyl-2-pentadecyl-3-tridecylimidazol-1-ium
CID 87808948
1-benzyl-3-tetradecyl-2-undecylimidazol-1-ium
CID 87897495
1-benzyl-3-decyl-2-tridecylimidazol-1-ium
CID 87810307
1-benzyl-3-butyl-2-hexylimidazol-1-ium
CID 87809979
1-benzyl-2-dodecyl-3-propylimidazol-1-ium
CID 87809010
1-benzyl-2-ethyl-3-tridecylimidazol-1-ium
CID 87896717
1-benzyl-2-ethyl-3-octadecylimidazol-1-ium
CID 87805529
1-decyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87896740

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-pentyl-2-tridecylimidazol-1-ium?
The IUPAC name of 1-benzyl-3-pentyl-2-tridecylimidazol-1-ium (CID 87808178) is 1-benzyl-3-pentyl-2-tridecylimidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-pentyl-2-tridecylimidazol-1-ium?
The canonical SMILES for 1-benzyl-3-pentyl-2-tridecylimidazol-1-ium is CCCCCCCCCCCCCc1n(CCCCC)cc[n+]1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-pentyl-2-tridecylimidazol-1-ium?
The InChIKey is RPSNMGOCSGHGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N2/c1-3-5-7-8-9-10-11-12-13-14-18-22-28-29(23-19-6-4-2)24-25-30(28)26-27-20-16-15-17-21-27/h15-17,20-21,24-25H,3-14,18-19,22-23,26H2,1-2H3/q+1.
What are the key properties of 1-benzyl-3-pentyl-2-tridecylimidazol-1-ium?
1-benzyl-3-pentyl-2-tridecylimidazol-1-ium has a molecular weight of 411.70 g/mol, XLogP of 7.87, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-pentyl-2-tridecylimidazol-1-ium is sourced from PubChem (CID 87808178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).