1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride

C22H43ClN2 — CID 87705580

IUPAC1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride
SMILESCC(C)CCCCCCCCCCCCCCCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C22H43N2.ClH/c1-22(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-24-20-19-23(3)21-24;/h19-22H,4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyXVFVFEHYXHLSFK-UHFFFAOYSA-M
MW371.05 g/mol
LogP3.43
Rot. Bonds16

About 1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride

1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride (PubChem CID 87705580) has the molecular formula C22H43ClN2 and a molecular weight of 371.05 g/mol. Its IUPAC name is 1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride.

Molecular Properties

Compound Name1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride
PubChem CID87705580
Molecular FormulaC22H43ClN2
Molecular Weight371.05 g/mol
Exact Mass370.31
IUPAC Name1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride
SMILESCC(C)CCCCCCCCCCCCCCCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C22H43N2.ClH/c1-22(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-24-20-19-23(3)21-24;/h19-22H,4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyXVFVFEHYXHLSFK-UHFFFAOYSA-M
XLogP3.43
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.05
LogP ≤ 53.43
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-(16-methylheptadecyl)imidazol-1-ium
CID 87433664
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
1-methyl-3-(6-methylheptyl)imidazol-1-ium;2,2,2-trifluoroacetate
CID 87611565
1-methyl-3-(3-methylbutyl)imidazol-1-ium
CID 10489786
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
bis(1-methyl-3-(10-methylundecyl)imidazol-1-ium);1,1,2,2-tetrafluoroethanesulfonate;chloride
CID 143449761
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium
CID 44597161
1,3-bis(6-methylheptyl)imidazol-1-ium
CID 87129414
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride?
The IUPAC name of 1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride (CID 87705580) is 1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride.
What is the SMILES notation for 1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride?
The canonical SMILES for 1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride is CC(C)CCCCCCCCCCCCCCCn1cc[n+](C)c1.[Cl-].
What is the InChIKey of 1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride?
The InChIKey is XVFVFEHYXHLSFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H43N2.ClH/c1-22(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-24-20-19-23(3)21-24;/h19-22H,4-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride?
1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride has a molecular weight of 371.05 g/mol, XLogP of 3.43, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride is sourced from PubChem (CID 87705580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).