[1-[(4-methoxyphenyl)methyl]-3-methylpyridin-1-ium-4-yl]methyl acetate chloride

C17H20ClNO3 — CID 118903968

IUPAC[1-[(4-methoxyphenyl)methyl]-3-methylpyridin-1-ium-4-yl]methyl acetate chloride
SMILESCOc1ccc(C[n+]2ccc(COC(C)=O)c(C)c2)cc1.[Cl-]
InChIInChI=1S/C17H20NO3.ClH/c1-13-10-18(9-8-16(13)12-21-14(2)19)11-15-4-6-17(20-3)7-5-15;/h4-10H,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeyUYWPQJIRIDRJRM-UHFFFAOYSA-M
MW321.80 g/mol
LogP-0.59
Rot. Bonds5

About [1-[(4-methoxyphenyl)methyl]-3-methylpyridin-1-ium-4-yl]methyl acetate chloride

[1-[(4-methoxyphenyl)methyl]-3-methylpyridin-1-ium-4-yl]methyl acetate chloride (PubChem CID 118903968) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is [1-[(4-methoxyphenyl)methyl]-3-methylpyridin-1-ium-4-yl]methyl acetate chloride.

Molecular Properties

Compound Name[1-[(4-methoxyphenyl)methyl]-3-methylpyridin-1-ium-4-yl]methyl acetate chloride
PubChem CID118903968
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name[1-[(4-methoxyphenyl)methyl]-3-methylpyridin-1-ium-4-yl]methyl acetate chloride
SMILESCOc1ccc(C[n+]2ccc(COC(C)=O)c(C)c2)cc1.[Cl-]
InChIInChI=1S/C17H20NO3.ClH/c1-13-10-18(9-8-16(13)12-21-14(2)19)11-15-4-6-17(20-3)7-5-15;/h4-10H,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeyUYWPQJIRIDRJRM-UHFFFAOYSA-M
XLogP-0.59
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 129061302
3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
CID 169077655
[3-(acetyloxymethyl)-5-methoxy-2-methylphenyl]methyl acetate
CID 3609489
methyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl]prop-2-enoate chloride
CID 10519695
4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
CID 20519245
(2-(18F)fluoro-5-methoxyphenyl)methyl acetate
CID 156599512
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
ethane;(2-methylphenyl)methyl acetate
CID 143177732
(2-acetyloxy-5-methoxyphenyl)methyl acetate
CID 14531143
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methyl acetate
CID 59203756
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 7705430

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxyphenyl)methyl]-3-methylpyridin-1-ium-4-yl]methyl acetate chloride?
The IUPAC name of [1-[(4-methoxyphenyl)methyl]-3-methylpyridin-1-ium-4-yl]methyl acetate chloride (CID 118903968) is [1-[(4-methoxyphenyl)methyl]-3-methylpyridin-1-ium-4-yl]methyl acetate chloride.
What is the SMILES notation for [1-[(4-methoxyphenyl)methyl]-3-methylpyridin-1-ium-4-yl]methyl acetate chloride?
The canonical SMILES for [1-[(4-methoxyphenyl)methyl]-3-methylpyridin-1-ium-4-yl]methyl acetate chloride is COc1ccc(C[n+]2ccc(COC(C)=O)c(C)c2)cc1.[Cl-].
What is the InChIKey of [1-[(4-methoxyphenyl)methyl]-3-methylpyridin-1-ium-4-yl]methyl acetate chloride?
The InChIKey is UYWPQJIRIDRJRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20NO3.ClH/c1-13-10-18(9-8-16(13)12-21-14(2)19)11-15-4-6-17(20-3)7-5-15;/h4-10H,11-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [1-[(4-methoxyphenyl)methyl]-3-methylpyridin-1-ium-4-yl]methyl acetate chloride?
[1-[(4-methoxyphenyl)methyl]-3-methylpyridin-1-ium-4-yl]methyl acetate chloride has a molecular weight of 321.80 g/mol, XLogP of -0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxyphenyl)methyl]-3-methylpyridin-1-ium-4-yl]methyl acetate chloride is sourced from PubChem (CID 118903968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).