2-octyl-1-propan-2-yl-3-propylimidazol-3-ium

C17H33N2+ — CID 87809194

IUPAC2-octyl-1-propan-2-yl-3-propylimidazol-3-ium
SMILESCCCCCCCCc1n(C(C)C)cc[n+]1CCC
InChIInChI=1S/C17H33N2/c1-5-7-8-9-10-11-12-17-18(13-6-2)14-15-19(17)16(3)4/h14-16H,5-13H2,1-4H3/q+1
InChIKeyNYOVPRWJDACDBC-UHFFFAOYSA-N
MW265.46 g/mol
LogP4.67
Rot. Bonds10

About 2-octyl-1-propan-2-yl-3-propylimidazol-3-ium

2-octyl-1-propan-2-yl-3-propylimidazol-3-ium (PubChem CID 87809194) has the molecular formula C17H33N2+ and a molecular weight of 265.46 g/mol. Its IUPAC name is 2-octyl-1-propan-2-yl-3-propylimidazol-3-ium.

Molecular Properties

Compound Name2-octyl-1-propan-2-yl-3-propylimidazol-3-ium
PubChem CID87809194
Molecular FormulaC17H33N2+
Molecular Weight265.46 g/mol
Exact Mass265.26
IUPAC Name2-octyl-1-propan-2-yl-3-propylimidazol-3-ium
SMILESCCCCCCCCc1n(C(C)C)cc[n+]1CCC
InChIInChI=1S/C17H33N2/c1-5-7-8-9-10-11-12-17-18(13-6-2)14-15-19(17)16(3)4/h14-16H,5-13H2,1-4H3/q+1
InChIKeyNYOVPRWJDACDBC-UHFFFAOYSA-N
XLogP4.67
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.46
LogP ≤ 54.67
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-octadecyl-1-propan-2-yl-3-propylimidazol-3-ium
CID 87816699
2-heptyl-1-pentyl-3-propan-2-ylimidazol-1-ium
CID 87805522
2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87816661
1-heptyl-2-hexyl-3-propan-2-ylimidazol-1-ium
CID 87807558
1-pentyl-3-propan-2-yl-2-tridecylimidazol-1-ium
CID 87807690
2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87895448
1-hexadecyl-3-propan-2-yl-2-undecylimidazol-1-ium
CID 87811824
2-octyl-1-pentyl-3-propan-2-ylimidazol-1-ium
CID 87897108
1-nonyl-2-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87896542
1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium
CID 87811435
2-hexadecyl-1-propan-2-yl-3-tridecylimidazol-3-ium
CID 87896651
2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium
CID 87810990

Frequently Asked Questions

What is the IUPAC name of 2-octyl-1-propan-2-yl-3-propylimidazol-3-ium?
The IUPAC name of 2-octyl-1-propan-2-yl-3-propylimidazol-3-ium (CID 87809194) is 2-octyl-1-propan-2-yl-3-propylimidazol-3-ium.
What is the SMILES notation for 2-octyl-1-propan-2-yl-3-propylimidazol-3-ium?
The canonical SMILES for 2-octyl-1-propan-2-yl-3-propylimidazol-3-ium is CCCCCCCCc1n(C(C)C)cc[n+]1CCC.
What is the InChIKey of 2-octyl-1-propan-2-yl-3-propylimidazol-3-ium?
The InChIKey is NYOVPRWJDACDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N2/c1-5-7-8-9-10-11-12-17-18(13-6-2)14-15-19(17)16(3)4/h14-16H,5-13H2,1-4H3/q+1.
What are the key properties of 2-octyl-1-propan-2-yl-3-propylimidazol-3-ium?
2-octyl-1-propan-2-yl-3-propylimidazol-3-ium has a molecular weight of 265.46 g/mol, XLogP of 4.67, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-1-propan-2-yl-3-propylimidazol-3-ium is sourced from PubChem (CID 87809194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).