1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium iodide

C15H18IN — CID 158227679

IUPAC1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium iodide
SMILESCC[n+]1cccc(Cc2ccc(C)cc2)c1.[I-]
InChIInChI=1S/C15H18N.HI/c1-3-16-10-4-5-15(12-16)11-14-8-6-13(2)7-9-14;/h4-10,12H,3,11H2,1-2H3;1H/q+1;/p-1
InChIKeyHUCCXOZFOAPMJX-UHFFFAOYSA-M
MW339.22 g/mol
LogP-0.10
Rot. Bonds3

About 1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium iodide

1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium iodide (PubChem CID 158227679) has the molecular formula C15H18IN and a molecular weight of 339.22 g/mol. Its IUPAC name is 1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium iodide.

Molecular Properties

Compound Name1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium iodide
PubChem CID158227679
Molecular FormulaC15H18IN
Molecular Weight339.22 g/mol
Exact Mass339.05
IUPAC Name1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium iodide
SMILESCC[n+]1cccc(Cc2ccc(C)cc2)c1.[I-]
InChIInChI=1S/C15H18N.HI/c1-3-16-10-4-5-15(12-16)11-14-8-6-13(2)7-9-14;/h4-10,12H,3,11H2,1-2H3;1H/q+1;/p-1
InChIKeyHUCCXOZFOAPMJX-UHFFFAOYSA-M
XLogP-0.10
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium
CID 21333644
(1-ethylpyridin-1-ium-3-yl)methanethiol
CID 123188716
1-[(4-ethylphenyl)methyl]-4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]benzene
CID 23525828
1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 161043198
1-benzyl-4-methylbenzene;toluene
CID 144690555
3-butyl-1-ethylpyridin-1-ium fluoride
CID 171571607
methane;1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 162237370
1-ethyl-3-hexylpyridin-1-ium
CID 69392569
bis(1-ethyl-3-methylpyridin-1-ium);sulfate
CID 175511752
3-butyl-1-ethylpyridin-1-ium cyanide
CID 171570730
ethane;ethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,4-xylene
CID 159108053
benzylbenzene;propane;toluene
CID 90753545

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium iodide?
The IUPAC name of 1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium iodide (CID 158227679) is 1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium iodide.
What is the SMILES notation for 1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium iodide?
The canonical SMILES for 1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium iodide is CC[n+]1cccc(Cc2ccc(C)cc2)c1.[I-].
What is the InChIKey of 1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium iodide?
The InChIKey is HUCCXOZFOAPMJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18N.HI/c1-3-16-10-4-5-15(12-16)11-14-8-6-13(2)7-9-14;/h4-10,12H,3,11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium iodide?
1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium iodide has a molecular weight of 339.22 g/mol, XLogP of -0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium iodide is sourced from PubChem (CID 158227679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).