1-ethyl-2-hexyl-3-pentylimidazol-3-ium

C16H31N2+ — CID 87811796

IUPAC1-ethyl-2-hexyl-3-pentylimidazol-3-ium
SMILESCCCCCCc1n(CC)cc[n+]1CCCCC
InChIInChI=1S/C16H31N2/c1-4-7-9-10-12-16-17(6-3)14-15-18(16)13-11-8-5-2/h14-15H,4-13H2,1-3H3/q+1
InChIKeyPCYADZWDNOCRQH-UHFFFAOYSA-N
MW251.44 g/mol
LogP4.11
Rot. Bonds10

About 1-ethyl-2-hexyl-3-pentylimidazol-3-ium

1-ethyl-2-hexyl-3-pentylimidazol-3-ium (PubChem CID 87811796) has the molecular formula C16H31N2+ and a molecular weight of 251.44 g/mol. Its IUPAC name is 1-ethyl-2-hexyl-3-pentylimidazol-3-ium.

Molecular Properties

Compound Name1-ethyl-2-hexyl-3-pentylimidazol-3-ium
PubChem CID87811796
Molecular FormulaC16H31N2+
Molecular Weight251.44 g/mol
Exact Mass251.25
IUPAC Name1-ethyl-2-hexyl-3-pentylimidazol-3-ium
SMILESCCCCCCc1n(CC)cc[n+]1CCCCC
InChIInChI=1S/C16H31N2/c1-4-7-9-10-12-16-17(6-3)14-15-18(16)13-11-8-5-2/h14-15H,4-13H2,1-3H3/q+1
InChIKeyPCYADZWDNOCRQH-UHFFFAOYSA-N
XLogP4.11
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 54.11
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-dodecyl-3-ethyl-2-pentadecylimidazol-1-ium
CID 87809046
1-ethyl-3-nonyl-2-pentylimidazol-3-ium
CID 87810183
1-ethyl-2-hexadecyl-3-tridecylimidazol-3-ium
CID 87807655
1-ethyl-2-heptyl-3-nonadecylimidazol-3-ium
CID 87809536
2-dodecyl-1-ethyl-3-octadecylimidazol-3-ium
CID 87810829
1-ethyl-2-nonadecyl-3-nonylimidazol-3-ium
CID 87895676
1-ethyl-3-hexyl-2-tridecylimidazol-3-ium
CID 87806381
1-ethyl-3-heptyl-2-nonadecylimidazol-3-ium
CID 87808523
1-butyl-3-ethyl-2-pentylimidazol-1-ium
CID 87805607
1-ethyl-2-hexyl-3-propylimidazol-3-ium
CID 87807866
1,2-di(nonadecyl)-3-octadecylimidazol-1-ium
CID 87807894
1-hexyl-3-pentadecyl-2-pentylimidazol-3-ium
CID 87897293

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-hexyl-3-pentylimidazol-3-ium?
The IUPAC name of 1-ethyl-2-hexyl-3-pentylimidazol-3-ium (CID 87811796) is 1-ethyl-2-hexyl-3-pentylimidazol-3-ium.
What is the SMILES notation for 1-ethyl-2-hexyl-3-pentylimidazol-3-ium?
The canonical SMILES for 1-ethyl-2-hexyl-3-pentylimidazol-3-ium is CCCCCCc1n(CC)cc[n+]1CCCCC.
What is the InChIKey of 1-ethyl-2-hexyl-3-pentylimidazol-3-ium?
The InChIKey is PCYADZWDNOCRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N2/c1-4-7-9-10-12-16-17(6-3)14-15-18(16)13-11-8-5-2/h14-15H,4-13H2,1-3H3/q+1.
What are the key properties of 1-ethyl-2-hexyl-3-pentylimidazol-3-ium?
1-ethyl-2-hexyl-3-pentylimidazol-3-ium has a molecular weight of 251.44 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-hexyl-3-pentylimidazol-3-ium is sourced from PubChem (CID 87811796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).