1,2,3-tributylimidazol-1-ium

C15H29N2+ — CID 87809363

IUPAC1,2,3-tributylimidazol-1-ium
SMILESCCCCc1n(CCCC)cc[n+]1CCCC
InChIInChI=1S/C15H29N2/c1-4-7-10-15-16(11-8-5-2)13-14-17(15)12-9-6-3/h13-14H,4-12H2,1-3H3/q+1
InChIKeyKATPRLQFEJPNQU-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.72
Rot. Bonds9

About 1,2,3-tributylimidazol-1-ium

1,2,3-tributylimidazol-1-ium (PubChem CID 87809363) has the molecular formula C15H29N2+ and a molecular weight of 237.41 g/mol. Its IUPAC name is 1,2,3-tributylimidazol-1-ium.

Molecular Properties

Compound Name1,2,3-tributylimidazol-1-ium
PubChem CID87809363
Molecular FormulaC15H29N2+
Molecular Weight237.41 g/mol
Exact Mass237.23
IUPAC Name1,2,3-tributylimidazol-1-ium
SMILESCCCCc1n(CCCC)cc[n+]1CCCC
InChIInChI=1S/C15H29N2/c1-4-7-10-15-16(11-8-5-2)13-14-17(15)12-9-6-3/h13-14H,4-12H2,1-3H3/q+1
InChIKeyKATPRLQFEJPNQU-UHFFFAOYSA-N
XLogP3.72
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,2-dibutyl-3-tetradecylimidazol-3-ium
CID 87808211
1,3-dibutyl-2-octylimidazol-1-ium
CID 87810992
2-butyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87807992
1-butyl-2,3-diheptylimidazol-3-ium
CID 87806899
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
2-butyl-1-heptadecyl-3-octylimidazol-1-ium
CID 87806522
1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium
CID 87807977
1-butyl-3-dodecyl-2-tridecylimidazol-3-ium
CID 87805287
1-butyl-3-pentyl-2-undecylimidazol-3-ium
CID 87806002
2-butyl-1-decyl-3-pentylimidazol-3-ium
CID 87806328

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tributylimidazol-1-ium?
The IUPAC name of 1,2,3-tributylimidazol-1-ium (CID 87809363) is 1,2,3-tributylimidazol-1-ium.
What is the SMILES notation for 1,2,3-tributylimidazol-1-ium?
The canonical SMILES for 1,2,3-tributylimidazol-1-ium is CCCCc1n(CCCC)cc[n+]1CCCC.
What is the InChIKey of 1,2,3-tributylimidazol-1-ium?
The InChIKey is KATPRLQFEJPNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N2/c1-4-7-10-15-16(11-8-5-2)13-14-17(15)12-9-6-3/h13-14H,4-12H2,1-3H3/q+1.
What are the key properties of 1,2,3-tributylimidazol-1-ium?
1,2,3-tributylimidazol-1-ium has a molecular weight of 237.41 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tributylimidazol-1-ium is sourced from PubChem (CID 87809363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).