1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium

C21H41N2+ — CID 44597161

IUPAC1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium
SMILESCCCCCCCCCCCC[C@H](C)CCCn1cc[n+](C)c1
InChIInChI=1S/C21H41N2/c1-4-5-6-7-8-9-10-11-12-13-15-21(2)16-14-17-23-19-18-22(3)20-23/h18-21H,4-17H2,1-3H3/q+1/t21-/m0/s1
InChIKeyJJMQROZWPCXLFJ-NRFANRHFSA-N
MW321.57 g/mol
LogP6.04
Rot. Bonds15

About 1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium

1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium (PubChem CID 44597161) has the molecular formula C21H41N2+ and a molecular weight of 321.57 g/mol. Its IUPAC name is 1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium
PubChem CID44597161
Molecular FormulaC21H41N2+
Molecular Weight321.57 g/mol
Exact Mass321.33
IUPAC Name1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium
SMILESCCCCCCCCCCCC[C@H](C)CCCn1cc[n+](C)c1
InChIInChI=1S/C21H41N2/c1-4-5-6-7-8-9-10-11-12-13-15-21(2)16-14-17-23-19-18-22(3)20-23/h18-21H,4-17H2,1-3H3/q+1/t21-/m0/s1
InChIKeyJJMQROZWPCXLFJ-NRFANRHFSA-N
XLogP6.04
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 56.04
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-methyl-3-[(4S)-4-methylpentadecyl]imidazol-1-ium iodide
CID 44597265
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-(6-decylsulfanylheptyl)-3-methylimidazol-3-ium
CID 102360168
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-methyl-3-(16-methylheptadecyl)imidazol-1-ium
CID 87433664
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173
1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride
CID 87705580

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium (CID 44597161) is 1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium is CCCCCCCCCCCC[C@H](C)CCCn1cc[n+](C)c1.
What is the InChIKey of 1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium?
The InChIKey is JJMQROZWPCXLFJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H41N2/c1-4-5-6-7-8-9-10-11-12-13-15-21(2)16-14-17-23-19-18-22(3)20-23/h18-21H,4-17H2,1-3H3/q+1/t21-/m0/s1.
What are the key properties of 1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium?
1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium has a molecular weight of 321.57 g/mol, XLogP of 6.04, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium is sourced from PubChem (CID 44597161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).