1,3-dibutyl-2-octylimidazol-1-ium

C19H37N2+ — CID 87810992

IUPAC1,3-dibutyl-2-octylimidazol-1-ium
SMILESCCCCCCCCc1n(CCCC)cc[n+]1CCCC
InChIInChI=1S/C19H37N2/c1-4-7-10-11-12-13-14-19-20(15-8-5-2)17-18-21(19)16-9-6-3/h17-18H,4-16H2,1-3H3/q+1
InChIKeyVJKIYVXZTGPHNP-UHFFFAOYSA-N
MW293.52 g/mol
LogP5.28
Rot. Bonds13

About 1,3-dibutyl-2-octylimidazol-1-ium

1,3-dibutyl-2-octylimidazol-1-ium (PubChem CID 87810992) has the molecular formula C19H37N2+ and a molecular weight of 293.52 g/mol. Its IUPAC name is 1,3-dibutyl-2-octylimidazol-1-ium.

Molecular Properties

Compound Name1,3-dibutyl-2-octylimidazol-1-ium
PubChem CID87810992
Molecular FormulaC19H37N2+
Molecular Weight293.52 g/mol
Exact Mass293.30
IUPAC Name1,3-dibutyl-2-octylimidazol-1-ium
SMILESCCCCCCCCc1n(CCCC)cc[n+]1CCCC
InChIInChI=1S/C19H37N2/c1-4-7-10-11-12-13-14-19-20(15-8-5-2)17-18-21(19)16-9-6-3/h17-18H,4-16H2,1-3H3/q+1
InChIKeyVJKIYVXZTGPHNP-UHFFFAOYSA-N
XLogP5.28
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.52
LogP ≤ 55.28
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-butyl-2,3-diheptylimidazol-3-ium
CID 87806899
1-butyl-3-dodecyl-2-tridecylimidazol-3-ium
CID 87805287
1-butyl-3-pentyl-2-undecylimidazol-3-ium
CID 87806002
1-butyl-3-octadecyl-2-tridecylimidazol-3-ium
CID 87808571
1-butyl-3-hexadecyl-2-nonadecylimidazol-3-ium
CID 87806398
1-butyl-2-decyl-3-tridecylimidazol-3-ium
CID 87808183
1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium
CID 87807977
1-butyl-3-heptyl-2-undecylimidazol-3-ium
CID 87807212
1-butyl-3-nonadecyl-2-pentylimidazol-3-ium
CID 87806908
1-butyl-3-tetradecyl-2-tridecylimidazol-3-ium
CID 87807713
1-butyl-2-tetradecyl-3-undecylimidazol-3-ium
CID 87895269
1-nonyl-3-octyl-2-undecylimidazol-1-ium
CID 87815801

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-2-octylimidazol-1-ium?
The IUPAC name of 1,3-dibutyl-2-octylimidazol-1-ium (CID 87810992) is 1,3-dibutyl-2-octylimidazol-1-ium.
What is the SMILES notation for 1,3-dibutyl-2-octylimidazol-1-ium?
The canonical SMILES for 1,3-dibutyl-2-octylimidazol-1-ium is CCCCCCCCc1n(CCCC)cc[n+]1CCCC.
What is the InChIKey of 1,3-dibutyl-2-octylimidazol-1-ium?
The InChIKey is VJKIYVXZTGPHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N2/c1-4-7-10-11-12-13-14-19-20(15-8-5-2)17-18-21(19)16-9-6-3/h17-18H,4-16H2,1-3H3/q+1.
What are the key properties of 1,3-dibutyl-2-octylimidazol-1-ium?
1,3-dibutyl-2-octylimidazol-1-ium has a molecular weight of 293.52 g/mol, XLogP of 5.28, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-2-octylimidazol-1-ium is sourced from PubChem (CID 87810992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).