1-hexadecyl-2-methyl-3-undecylimidazol-3-ium

C31H61N2+ — CID 87808265

IUPAC1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCC)c1C
InChIInChI=1S/C31H61N2/c1-4-6-8-10-12-14-15-16-17-18-20-22-24-26-28-33-30-29-32(31(33)3)27-25-23-21-19-13-11-9-7-5-2/h29-30H,4-28H2,1-3H3/q+1
InChIKeyUPVNXHGNIDJDMZ-UHFFFAOYSA-N
MW461.84 g/mol
LogP10.10
Rot. Bonds25

About 1-hexadecyl-2-methyl-3-undecylimidazol-3-ium

1-hexadecyl-2-methyl-3-undecylimidazol-3-ium (PubChem CID 87808265) has the molecular formula C31H61N2+ and a molecular weight of 461.84 g/mol. Its IUPAC name is 1-hexadecyl-2-methyl-3-undecylimidazol-3-ium.

Molecular Properties

Compound Name1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
PubChem CID87808265
Molecular FormulaC31H61N2+
Molecular Weight461.84 g/mol
Exact Mass461.48
IUPAC Name1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCC)c1C
InChIInChI=1S/C31H61N2/c1-4-6-8-10-12-14-15-16-17-18-20-22-24-26-28-33-30-29-32(31(33)3)27-25-23-21-19-13-11-9-7-5-2/h29-30H,4-28H2,1-3H3/q+1
InChIKeyUPVNXHGNIDJDMZ-UHFFFAOYSA-N
XLogP10.10
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.84
LogP ≤ 510.10
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
2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87808754
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 1-hexadecyl-2-methyl-3-undecylimidazol-3-ium?
The IUPAC name of 1-hexadecyl-2-methyl-3-undecylimidazol-3-ium (CID 87808265) is 1-hexadecyl-2-methyl-3-undecylimidazol-3-ium.
What is the SMILES notation for 1-hexadecyl-2-methyl-3-undecylimidazol-3-ium?
The canonical SMILES for 1-hexadecyl-2-methyl-3-undecylimidazol-3-ium is CCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCC)c1C.
What is the InChIKey of 1-hexadecyl-2-methyl-3-undecylimidazol-3-ium?
The InChIKey is UPVNXHGNIDJDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61N2/c1-4-6-8-10-12-14-15-16-17-18-20-22-24-26-28-33-30-29-32(31(33)3)27-25-23-21-19-13-11-9-7-5-2/h29-30H,4-28H2,1-3H3/q+1.
What are the key properties of 1-hexadecyl-2-methyl-3-undecylimidazol-3-ium?
1-hexadecyl-2-methyl-3-undecylimidazol-3-ium has a molecular weight of 461.84 g/mol, XLogP of 10.10, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-2-methyl-3-undecylimidazol-3-ium is sourced from PubChem (CID 87808265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).