1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium

C37H73N2+ — CID 87809654

IUPAC1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCCCCCC)c1C
InChIInChI=1S/C37H73N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-36-35-38(37(39)3)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-36H,4-34H2,1-3H3/q+1
InChIKeyMXBGDWYBRAWEJV-UHFFFAOYSA-N
MW546.01 g/mol
LogP12.44
Rot. Bonds31

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

1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium (PubChem CID 87809654) has the molecular formula C37H73N2+ and a molecular weight of 546.01 g/mol. Its IUPAC name is 1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium.

Molecular Properties

Compound Name1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium
PubChem CID87809654
Molecular FormulaC37H73N2+
Molecular Weight546.01 g/mol
Exact Mass545.58
IUPAC Name1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCCCCCC)c1C
InChIInChI=1S/C37H73N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-36-35-38(37(39)3)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-36H,4-34H2,1-3H3/q+1
InChIKeyMXBGDWYBRAWEJV-UHFFFAOYSA-N
XLogP12.44
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.01
LogP ≤ 512.44
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-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
1,3-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-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium?
The IUPAC name of 1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium (CID 87809654) is 1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium.
What is the SMILES notation for 1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium?
The canonical SMILES for 1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium is CCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCCCCCC)c1C.
What is the InChIKey of 1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium?
The InChIKey is MXBGDWYBRAWEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-36-35-38(37(39)3)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-36H,4-34H2,1-3H3/q+1.
What are the key properties of 1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium?
1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium has a molecular weight of 546.01 g/mol, XLogP of 12.44, 31 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium is sourced from PubChem (CID 87809654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).