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

C20H39IN2 — CID 44597265

IUPAC1-methyl-3-[(4S)-4-methylpentadecyl]imidazol-1-ium iodide
SMILESCCCCCCCCCCC[C@H](C)CCCn1cc[n+](C)c1.[I-]
InChIInChI=1S/C20H39N2.HI/c1-4-5-6-7-8-9-10-11-12-14-20(2)15-13-16-22-18-17-21(3)19-22;/h17-20H,4-16H2,1-3H3;1H/q+1;/p-1/t20-;/m0./s1
InChIKeyDNJCKZOXOWNJJY-BDQAORGHSA-M
MW434.45 g/mol
LogP2.65
Rot. Bonds14

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

1-methyl-3-[(4S)-4-methylpentadecyl]imidazol-1-ium iodide (PubChem CID 44597265) has the molecular formula C20H39IN2 and a molecular weight of 434.45 g/mol. Its IUPAC name is 1-methyl-3-[(4S)-4-methylpentadecyl]imidazol-1-ium iodide.

Molecular Properties

Compound Name1-methyl-3-[(4S)-4-methylpentadecyl]imidazol-1-ium iodide
PubChem CID44597265
Molecular FormulaC20H39IN2
Molecular Weight434.45 g/mol
Exact Mass434.22
IUPAC Name1-methyl-3-[(4S)-4-methylpentadecyl]imidazol-1-ium iodide
SMILESCCCCCCCCCCC[C@H](C)CCCn1cc[n+](C)c1.[I-]
InChIInChI=1S/C20H39N2.HI/c1-4-5-6-7-8-9-10-11-12-14-20(2)15-13-16-22-18-17-21(3)19-22;/h17-20H,4-16H2,1-3H3;1H/q+1;/p-1/t20-;/m0./s1
InChIKeyDNJCKZOXOWNJJY-BDQAORGHSA-M
XLogP2.65
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium
CID 44597161
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-(6-decylsulfanylheptyl)-3-methylimidazol-3-ium
CID 102360168
1-methyl-3-(16-methylheptadecyl)imidazol-1-ium
CID 87433664
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4S)-4-methylpentadecyl]imidazol-1-ium iodide?
The IUPAC name of 1-methyl-3-[(4S)-4-methylpentadecyl]imidazol-1-ium iodide (CID 44597265) is 1-methyl-3-[(4S)-4-methylpentadecyl]imidazol-1-ium iodide.
What is the SMILES notation for 1-methyl-3-[(4S)-4-methylpentadecyl]imidazol-1-ium iodide?
The canonical SMILES for 1-methyl-3-[(4S)-4-methylpentadecyl]imidazol-1-ium iodide is CCCCCCCCCCC[C@H](C)CCCn1cc[n+](C)c1.[I-].
What is the InChIKey of 1-methyl-3-[(4S)-4-methylpentadecyl]imidazol-1-ium iodide?
The InChIKey is DNJCKZOXOWNJJY-BDQAORGHSA-M. The full InChI is InChI=1S/C20H39N2.HI/c1-4-5-6-7-8-9-10-11-12-14-20(2)15-13-16-22-18-17-21(3)19-22;/h17-20H,4-16H2,1-3H3;1H/q+1;/p-1/t20-;/m0./s1.
What are the key properties of 1-methyl-3-[(4S)-4-methylpentadecyl]imidazol-1-ium iodide?
1-methyl-3-[(4S)-4-methylpentadecyl]imidazol-1-ium iodide has a molecular weight of 434.45 g/mol, XLogP of 2.65, 14 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-methylpentadecyl]imidazol-1-ium iodide is sourced from PubChem (CID 44597265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).