1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium

C31H61N2+ — CID 87807119

IUPAC1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCc1n(CCCCCCCCCCCC)cc[n+]1C
InChIInChI=1S/C31H61N2/c1-4-6-8-10-12-14-16-17-18-19-21-23-25-27-31-32(3)29-30-33(31)28-26-24-22-20-15-13-11-9-7-5-2/h29-30H,4-28H2,1-3H3/q+1
InChIKeyBRAAROSUOORPCU-UHFFFAOYSA-N
MW461.84 g/mol
LogP9.87
Rot. Bonds25

About 1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium

1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium (PubChem CID 87807119) has the molecular formula C31H61N2+ and a molecular weight of 461.84 g/mol. Its IUPAC name is 1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium.

Molecular Properties

Compound Name1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium
PubChem CID87807119
Molecular FormulaC31H61N2+
Molecular Weight461.84 g/mol
Exact Mass461.48
IUPAC Name1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCc1n(CCCCCCCCCCCC)cc[n+]1C
InChIInChI=1S/C31H61N2/c1-4-6-8-10-12-14-16-17-18-19-21-23-25-27-31-32(3)29-30-33(31)28-26-24-22-20-15-13-11-9-7-5-2/h29-30H,4-28H2,1-3H3/q+1
InChIKeyBRAAROSUOORPCU-UHFFFAOYSA-N
XLogP9.87
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 ≤ 59.87
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
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
2-decyl-1-hexadecyl-3-methylimidazol-3-ium
CID 87806952
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 1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium?
The IUPAC name of 1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium (CID 87807119) is 1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium.
What is the SMILES notation for 1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium?
The canonical SMILES for 1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium is CCCCCCCCCCCCCCCc1n(CCCCCCCCCCCC)cc[n+]1C.
What is the InChIKey of 1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium?
The InChIKey is BRAAROSUOORPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61N2/c1-4-6-8-10-12-14-16-17-18-19-21-23-25-27-31-32(3)29-30-33(31)28-26-24-22-20-15-13-11-9-7-5-2/h29-30H,4-28H2,1-3H3/q+1.
What are the key properties of 1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium?
1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium has a molecular weight of 461.84 g/mol, XLogP of 9.87, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium is sourced from PubChem (CID 87807119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).