3-(1-hexadecyl-3-methylcyclohexyl)-1H-imidazol-3-ium

C26H49N2+ — CID 175343305

IUPAC3-(1-hexadecyl-3-methylcyclohexyl)-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC1([n+]2cc[nH]c2)CCCC(C)C1
InChIInChI=1S/C26H48N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(28-22-21-27-24-28)20-17-18-25(2)23-26/h21-22,24-25H,3-20,23H2,1-2H3/p+1
InChIKeyQXRHWKMUKBOWMZ-UHFFFAOYSA-O
MW389.69 g/mol
LogP8.08
Rot. Bonds16

About 3-(1-hexadecyl-3-methylcyclohexyl)-1H-imidazol-3-ium

3-(1-hexadecyl-3-methylcyclohexyl)-1H-imidazol-3-ium (PubChem CID 175343305) has the molecular formula C26H49N2+ and a molecular weight of 389.69 g/mol. Its IUPAC name is 3-(1-hexadecyl-3-methylcyclohexyl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-(1-hexadecyl-3-methylcyclohexyl)-1H-imidazol-3-ium
PubChem CID175343305
Molecular FormulaC26H49N2+
Molecular Weight389.69 g/mol
Exact Mass389.39
IUPAC Name3-(1-hexadecyl-3-methylcyclohexyl)-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC1([n+]2cc[nH]c2)CCCC(C)C1
InChIInChI=1S/C26H48N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(28-22-21-27-24-28)20-17-18-25(2)23-26/h21-22,24-25H,3-20,23H2,1-2H3/p+1
InChIKeyQXRHWKMUKBOWMZ-UHFFFAOYSA-O
XLogP8.08
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.69
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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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Frequently Asked Questions

What is the IUPAC name of 3-(1-hexadecyl-3-methylcyclohexyl)-1H-imidazol-3-ium?
The IUPAC name of 3-(1-hexadecyl-3-methylcyclohexyl)-1H-imidazol-3-ium (CID 175343305) is 3-(1-hexadecyl-3-methylcyclohexyl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-(1-hexadecyl-3-methylcyclohexyl)-1H-imidazol-3-ium?
The canonical SMILES for 3-(1-hexadecyl-3-methylcyclohexyl)-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCC1([n+]2cc[nH]c2)CCCC(C)C1.
What is the InChIKey of 3-(1-hexadecyl-3-methylcyclohexyl)-1H-imidazol-3-ium?
The InChIKey is QXRHWKMUKBOWMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H48N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(28-22-21-27-24-28)20-17-18-25(2)23-26/h21-22,24-25H,3-20,23H2,1-2H3/p+1.
What are the key properties of 3-(1-hexadecyl-3-methylcyclohexyl)-1H-imidazol-3-ium?
3-(1-hexadecyl-3-methylcyclohexyl)-1H-imidazol-3-ium has a molecular weight of 389.69 g/mol, XLogP of 8.08, 16 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hexadecyl-3-methylcyclohexyl)-1H-imidazol-3-ium is sourced from PubChem (CID 175343305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).