1-hydroxy-2,3-dimethyl-4-phenylmethoxypyridin-1-ium

C14H16NO2+ — CID 152985239

IUPAC1-hydroxy-2,3-dimethyl-4-phenylmethoxypyridin-1-ium
SMILESCc1c(OCc2ccccc2)cc[n+](O)c1C
InChIInChI=1S/C14H16NO2/c1-11-12(2)15(16)9-8-14(11)17-10-13-6-4-3-5-7-13/h3-9,16H,10H2,1-2H3/q+1
InChIKeyJPFNBSSTZSFDJQ-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.41
Rot. Bonds3

About 1-hydroxy-2,3-dimethyl-4-phenylmethoxypyridin-1-ium

1-hydroxy-2,3-dimethyl-4-phenylmethoxypyridin-1-ium (PubChem CID 152985239) has the molecular formula C14H16NO2+ and a molecular weight of 230.29 g/mol. Its IUPAC name is 1-hydroxy-2,3-dimethyl-4-phenylmethoxypyridin-1-ium.

Molecular Properties

Compound Name1-hydroxy-2,3-dimethyl-4-phenylmethoxypyridin-1-ium
PubChem CID152985239
Molecular FormulaC14H16NO2+
Molecular Weight230.29 g/mol
Exact Mass230.12
IUPAC Name1-hydroxy-2,3-dimethyl-4-phenylmethoxypyridin-1-ium
SMILESCc1c(OCc2ccccc2)cc[n+](O)c1C
InChIInChI=1S/C14H16NO2/c1-11-12(2)15(16)9-8-14(11)17-10-13-6-4-3-5-7-13/h3-9,16H,10H2,1-2H3/q+1
InChIKeyJPFNBSSTZSFDJQ-UHFFFAOYSA-N
XLogP2.41
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-3-phenylmethoxyphenyl)methanol
CID 58087471
2-bromo-3-methyl-4-phenylmethoxyphenol
CID 150350676
ethane;(2-methyl-3-phenylmethoxyphenyl)methanol
CID 143384106
2-hydroxy-3-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 141442254
(3-methyl-4-phenylmethoxy-2-pyridinyl)hydrazine
CID 70451114
3,4-dimethyl-5-phenylmethoxypyridine
CID 70023630
1-[1-methyl-3,4-bis(phenylmethoxy)pyridin-1-ium-2-yl]ethanol
CID 23245665
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205
1,3-dimethyl-4-phenylmethoxypyridin-2-one;ethane
CID 156637776
2,3-dimethyl-4-phenylmethoxybenzenesulfonamide
CID 43342343
1,2-dimethyl-5-phenyl-3-phenylmethoxybenzene
CID 175309090
2-methyl-4,6-bis(phenylmethoxy)phenol
CID 11301646

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2,3-dimethyl-4-phenylmethoxypyridin-1-ium?
The IUPAC name of 1-hydroxy-2,3-dimethyl-4-phenylmethoxypyridin-1-ium (CID 152985239) is 1-hydroxy-2,3-dimethyl-4-phenylmethoxypyridin-1-ium.
What is the SMILES notation for 1-hydroxy-2,3-dimethyl-4-phenylmethoxypyridin-1-ium?
The canonical SMILES for 1-hydroxy-2,3-dimethyl-4-phenylmethoxypyridin-1-ium is Cc1c(OCc2ccccc2)cc[n+](O)c1C.
What is the InChIKey of 1-hydroxy-2,3-dimethyl-4-phenylmethoxypyridin-1-ium?
The InChIKey is JPFNBSSTZSFDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NO2/c1-11-12(2)15(16)9-8-14(11)17-10-13-6-4-3-5-7-13/h3-9,16H,10H2,1-2H3/q+1.
What are the key properties of 1-hydroxy-2,3-dimethyl-4-phenylmethoxypyridin-1-ium?
1-hydroxy-2,3-dimethyl-4-phenylmethoxypyridin-1-ium has a molecular weight of 230.29 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,3-dimethyl-4-phenylmethoxypyridin-1-ium is sourced from PubChem (CID 152985239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).