2-decyl-1-hexadecyl-3-methylimidazol-3-ium

C30H59N2+ — CID 87806952

IUPAC2-decyl-1-hexadecyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCn1cc[n+](C)c1CCCCCCCCCC
InChIInChI=1S/C30H59N2/c1-4-6-8-10-12-14-15-16-17-18-19-21-23-25-27-32-29-28-31(3)30(32)26-24-22-20-13-11-9-7-5-2/h28-29H,4-27H2,1-3H3/q+1
InChIKeyFVSHPCCODISLMN-UHFFFAOYSA-N
MW447.82 g/mol
LogP9.48
Rot. Bonds24

About 2-decyl-1-hexadecyl-3-methylimidazol-3-ium

2-decyl-1-hexadecyl-3-methylimidazol-3-ium (PubChem CID 87806952) has the molecular formula C30H59N2+ and a molecular weight of 447.82 g/mol. Its IUPAC name is 2-decyl-1-hexadecyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name2-decyl-1-hexadecyl-3-methylimidazol-3-ium
PubChem CID87806952
Molecular FormulaC30H59N2+
Molecular Weight447.82 g/mol
Exact Mass447.47
IUPAC Name2-decyl-1-hexadecyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCn1cc[n+](C)c1CCCCCCCCCC
InChIInChI=1S/C30H59N2/c1-4-6-8-10-12-14-15-16-17-18-19-21-23-25-27-32-29-28-31(3)30(32)26-24-22-20-13-11-9-7-5-2/h28-29H,4-27H2,1-3H3/q+1
InChIKeyFVSHPCCODISLMN-UHFFFAOYSA-N
XLogP9.48
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.82
LogP ≤ 59.48
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-heptyl-3-methyl-2-octylimidazol-3-ium
CID 87810602
1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium
CID 87807119
2-decyl-1-methyl-3-undecylimidazol-1-ium
CID 87809509
2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium
CID 87806315
1-dodecyl-3-methyl-2-octylimidazol-3-ium
CID 87810442
1-methyl-3-nonyl-2-undecylimidazol-1-ium
CID 87809117
2-heptadecyl-1-methyl-3-pentadecylimidazol-1-ium
CID 87807289
2-hexyl-1-methyl-3-undecylimidazol-1-ium
CID 87807929
1-methyl-3-octyl-2-undecylimidazol-1-ium
CID 87895741
1,2-dihexyl-3-methylimidazol-3-ium chloride
CID 175553406
1-methyl-3-pentyl-2-propylimidazol-1-ium
CID 87808273
2-dodecyl-1-ethyl-3-methylimidazol-3-ium
CID 87896582

Frequently Asked Questions

What is the IUPAC name of 2-decyl-1-hexadecyl-3-methylimidazol-3-ium?
The IUPAC name of 2-decyl-1-hexadecyl-3-methylimidazol-3-ium (CID 87806952) is 2-decyl-1-hexadecyl-3-methylimidazol-3-ium.
What is the SMILES notation for 2-decyl-1-hexadecyl-3-methylimidazol-3-ium?
The canonical SMILES for 2-decyl-1-hexadecyl-3-methylimidazol-3-ium is CCCCCCCCCCCCCCCCn1cc[n+](C)c1CCCCCCCCCC.
What is the InChIKey of 2-decyl-1-hexadecyl-3-methylimidazol-3-ium?
The InChIKey is FVSHPCCODISLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N2/c1-4-6-8-10-12-14-15-16-17-18-19-21-23-25-27-32-29-28-31(3)30(32)26-24-22-20-13-11-9-7-5-2/h28-29H,4-27H2,1-3H3/q+1.
What are the key properties of 2-decyl-1-hexadecyl-3-methylimidazol-3-ium?
2-decyl-1-hexadecyl-3-methylimidazol-3-ium has a molecular weight of 447.82 g/mol, XLogP of 9.48, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-1-hexadecyl-3-methylimidazol-3-ium is sourced from PubChem (CID 87806952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).