1-butyl-2-hexadecyl-3-propylimidazol-3-ium

C26H51N2+ — CID 87808766

IUPAC1-butyl-2-hexadecyl-3-propylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCc1n(CCCC)cc[n+]1CCC
InChIInChI=1S/C26H51N2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-26-27(22-6-3)24-25-28(26)23-8-5-2/h24-25H,4-23H2,1-3H3/q+1
InChIKeyOOZMHHGTDKADHN-UHFFFAOYSA-N
MW391.71 g/mol
LogP8.01
Rot. Bonds20

About 1-butyl-2-hexadecyl-3-propylimidazol-3-ium

1-butyl-2-hexadecyl-3-propylimidazol-3-ium (PubChem CID 87808766) has the molecular formula C26H51N2+ and a molecular weight of 391.71 g/mol. Its IUPAC name is 1-butyl-2-hexadecyl-3-propylimidazol-3-ium.

Molecular Properties

Compound Name1-butyl-2-hexadecyl-3-propylimidazol-3-ium
PubChem CID87808766
Molecular FormulaC26H51N2+
Molecular Weight391.71 g/mol
Exact Mass391.40
IUPAC Name1-butyl-2-hexadecyl-3-propylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCc1n(CCCC)cc[n+]1CCC
InChIInChI=1S/C26H51N2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-26-27(22-6-3)24-25-28(26)23-8-5-2/h24-25H,4-23H2,1-3H3/q+1
InChIKeyOOZMHHGTDKADHN-UHFFFAOYSA-N
XLogP8.01
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.71
LogP ≤ 58.01
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-propyl-3-tetradecyl-2-tridecylimidazol-1-ium
CID 87809197
2-decyl-1-octyl-3-propylimidazol-3-ium
CID 87808677
1-propyl-3-tridecyl-2-undecylimidazol-1-ium
CID 87805373
2-heptadecyl-1-nonyl-3-propylimidazol-3-ium
CID 87811296
1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium
CID 87807977
1,3-dipropyl-2-tridecylimidazol-1-ium
CID 87806761
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
1-butyl-3-dodecyl-2-tridecylimidazol-3-ium
CID 87805287
1-butyl-3-pentyl-2-undecylimidazol-3-ium
CID 87806002

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-hexadecyl-3-propylimidazol-3-ium?
The IUPAC name of 1-butyl-2-hexadecyl-3-propylimidazol-3-ium (CID 87808766) is 1-butyl-2-hexadecyl-3-propylimidazol-3-ium.
What is the SMILES notation for 1-butyl-2-hexadecyl-3-propylimidazol-3-ium?
The canonical SMILES for 1-butyl-2-hexadecyl-3-propylimidazol-3-ium is CCCCCCCCCCCCCCCCc1n(CCCC)cc[n+]1CCC.
What is the InChIKey of 1-butyl-2-hexadecyl-3-propylimidazol-3-ium?
The InChIKey is OOZMHHGTDKADHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51N2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-26-27(22-6-3)24-25-28(26)23-8-5-2/h24-25H,4-23H2,1-3H3/q+1.
What are the key properties of 1-butyl-2-hexadecyl-3-propylimidazol-3-ium?
1-butyl-2-hexadecyl-3-propylimidazol-3-ium has a molecular weight of 391.71 g/mol, XLogP of 8.01, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-hexadecyl-3-propylimidazol-3-ium is sourced from PubChem (CID 87808766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).