2-benzyl-1-heptyl-3-octylimidazol-1-ium

C25H41N2+ — CID 87807443

IUPAC2-benzyl-1-heptyl-3-octylimidazol-1-ium
SMILESCCCCCCCCn1cc[n+](CCCCCCC)c1Cc1ccccc1
InChIInChI=1S/C25H41N2/c1-3-5-7-9-11-16-20-27-22-21-26(19-15-10-8-6-4-2)25(27)23-24-17-13-12-14-18-24/h12-14,17-18,21-22H,3-11,15-16,19-20,23H2,1-2H3/q+1
InChIKeyJWGGIAQSGQQNKJ-UHFFFAOYSA-N
MW369.62 g/mol
LogP6.70
Rot. Bonds15

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

2-benzyl-1-heptyl-3-octylimidazol-1-ium (PubChem CID 87807443) has the molecular formula C25H41N2+ and a molecular weight of 369.62 g/mol. Its IUPAC name is 2-benzyl-1-heptyl-3-octylimidazol-1-ium.

Molecular Properties

Compound Name2-benzyl-1-heptyl-3-octylimidazol-1-ium
PubChem CID87807443
Molecular FormulaC25H41N2+
Molecular Weight369.62 g/mol
Exact Mass369.33
IUPAC Name2-benzyl-1-heptyl-3-octylimidazol-1-ium
SMILESCCCCCCCCn1cc[n+](CCCCCCC)c1Cc1ccccc1
InChIInChI=1S/C25H41N2/c1-3-5-7-9-11-16-20-27-22-21-26(19-15-10-8-6-4-2)25(27)23-24-17-13-12-14-18-24/h12-14,17-18,21-22H,3-11,15-16,19-20,23H2,1-2H3/q+1
InChIKeyJWGGIAQSGQQNKJ-UHFFFAOYSA-N
XLogP6.70
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.62
LogP ≤ 56.70
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

2-benzyl-1-tridecyl-3-undecylimidazol-3-ium
CID 87809658
2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium
CID 87896411
2-benzyl-1-dodecyl-3-tetradecylimidazol-3-ium
CID 87807108
2-benzyl-1-heptadecyl-3-pentylimidazol-3-ium
CID 87807957
2-benzyl-1-octadecyl-3-pentadecylimidazol-3-ium
CID 87811086
2-benzyl-1-pentadecyl-3-tridecylimidazol-3-ium
CID 87805726
2-benzyl-1-dodecyl-3-undecylimidazol-3-ium
CID 87808945
2-benzyl-1-hexyl-3-pentylimidazol-3-ium
CID 87809079
2-benzyl-1-butyl-3-undecylimidazol-3-ium
CID 87809585
2-benzyl-1-butyl-3-hexadecylimidazol-3-ium
CID 87809247
1,2-dibenzyl-3-heptadecylimidazol-1-ium
CID 87808103
1-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium
CID 87809209

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-heptyl-3-octylimidazol-1-ium?
The IUPAC name of 2-benzyl-1-heptyl-3-octylimidazol-1-ium (CID 87807443) is 2-benzyl-1-heptyl-3-octylimidazol-1-ium.
What is the SMILES notation for 2-benzyl-1-heptyl-3-octylimidazol-1-ium?
The canonical SMILES for 2-benzyl-1-heptyl-3-octylimidazol-1-ium is CCCCCCCCn1cc[n+](CCCCCCC)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-heptyl-3-octylimidazol-1-ium?
The InChIKey is JWGGIAQSGQQNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N2/c1-3-5-7-9-11-16-20-27-22-21-26(19-15-10-8-6-4-2)25(27)23-24-17-13-12-14-18-24/h12-14,17-18,21-22H,3-11,15-16,19-20,23H2,1-2H3/q+1.
What are the key properties of 2-benzyl-1-heptyl-3-octylimidazol-1-ium?
2-benzyl-1-heptyl-3-octylimidazol-1-ium has a molecular weight of 369.62 g/mol, XLogP of 6.70, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-heptyl-3-octylimidazol-1-ium is sourced from PubChem (CID 87807443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).