2-methyl-1-pentadecyl-3-pentylimidazol-3-ium

C24H47N2+ — CID 87808754

IUPAC2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCn1cc[n+](CCCCC)c1C
InChIInChI=1S/C24H47N2/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-21-26-23-22-25(24(26)3)20-18-7-5-2/h22-23H,4-21H2,1-3H3/q+1
InChIKeyJCBPJFCTPCPCNY-UHFFFAOYSA-N
MW363.65 g/mol
LogP7.37
Rot. Bonds18

About 2-methyl-1-pentadecyl-3-pentylimidazol-3-ium

2-methyl-1-pentadecyl-3-pentylimidazol-3-ium (PubChem CID 87808754) has the molecular formula C24H47N2+ and a molecular weight of 363.65 g/mol. Its IUPAC name is 2-methyl-1-pentadecyl-3-pentylimidazol-3-ium.

Molecular Properties

Compound Name2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
PubChem CID87808754
Molecular FormulaC24H47N2+
Molecular Weight363.65 g/mol
Exact Mass363.37
IUPAC Name2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCn1cc[n+](CCCCC)c1C
InChIInChI=1S/C24H47N2/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-21-26-23-22-25(24(26)3)20-18-7-5-2/h22-23H,4-21H2,1-3H3/q+1
InChIKeyJCBPJFCTPCPCNY-UHFFFAOYSA-N
XLogP7.37
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.65
LogP ≤ 57.37
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-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515
1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
CID 87808265
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208
2-methyl-1-nonadecyl-3-tetradecylimidazol-1-ium
CID 87896798
1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium
CID 87809654
1,3-didecyl-2-methylimidazol-1-ium iodide
CID 140989059
1-butyl-3-dodecyl-2-methylimidazol-3-ium
CID 87805298
1-butyl-2-methyl-3-pentadecylimidazol-3-ium
CID 87809259

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pentadecyl-3-pentylimidazol-3-ium?
The IUPAC name of 2-methyl-1-pentadecyl-3-pentylimidazol-3-ium (CID 87808754) is 2-methyl-1-pentadecyl-3-pentylimidazol-3-ium.
What is the SMILES notation for 2-methyl-1-pentadecyl-3-pentylimidazol-3-ium?
The canonical SMILES for 2-methyl-1-pentadecyl-3-pentylimidazol-3-ium is CCCCCCCCCCCCCCCn1cc[n+](CCCCC)c1C.
What is the InChIKey of 2-methyl-1-pentadecyl-3-pentylimidazol-3-ium?
The InChIKey is JCBPJFCTPCPCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N2/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-21-26-23-22-25(24(26)3)20-18-7-5-2/h22-23H,4-21H2,1-3H3/q+1.
What are the key properties of 2-methyl-1-pentadecyl-3-pentylimidazol-3-ium?
2-methyl-1-pentadecyl-3-pentylimidazol-3-ium has a molecular weight of 363.65 g/mol, XLogP of 7.37, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pentadecyl-3-pentylimidazol-3-ium is sourced from PubChem (CID 87808754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).