1-(3,4-dimethoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)butan-1-one

C18H22NO3+ — CID 14210673

IUPAC1-(3,4-dimethoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)butan-1-one
SMILESCOc1ccc(C(=O)CCC[n+]2ccc(C)cc2)cc1OC
InChIInChI=1S/C18H22NO3/c1-14-8-11-19(12-9-14)10-4-5-16(20)15-6-7-17(21-2)18(13-15)22-3/h6-9,11-13H,4-5,10H2,1-3H3/q+1
InChIKeyCISGWHILMWZPEQ-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.96
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)butan-1-one

1-(3,4-dimethoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)butan-1-one (PubChem CID 14210673) has the molecular formula C18H22NO3+ and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)butan-1-one
PubChem CID14210673
Molecular FormulaC18H22NO3+
Molecular Weight300.38 g/mol
Exact Mass300.16
IUPAC Name1-(3,4-dimethoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)butan-1-one
SMILESCOc1ccc(C(=O)CCC[n+]2ccc(C)cc2)cc1OC
InChIInChI=1S/C18H22NO3/c1-14-8-11-19(12-9-14)10-4-5-16(20)15-6-7-17(21-2)18(13-15)22-3/h6-9,11-13H,4-5,10H2,1-3H3/q+1
InChIKeyCISGWHILMWZPEQ-UHFFFAOYSA-N
XLogP2.96
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.96
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

3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one
CID 15365888
[2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride
CID 16740542
3-(diethylamino)-1-(3,4-dimethoxyphenyl)propan-1-one;hydrochloride
CID 2925638
11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one
CID 102469746
2-(4-hexanoyl-2-methoxyphenoxy)acetic acid
CID 154164462
3-(2,4-difluorophenyl)-1-(3,4-dimethoxyphenyl)propan-1-one
CID 53417201
1-(4-chloro-3-methoxyphenyl)pentan-1-one
CID 79701046
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)ethanone
CID 43339993
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318
1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propan-1-one
CID 83950881

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)butan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)butan-1-one (CID 14210673) is 1-(3,4-dimethoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)butan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)butan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)butan-1-one is COc1ccc(C(=O)CCC[n+]2ccc(C)cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)butan-1-one?
The InChIKey is CISGWHILMWZPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO3/c1-14-8-11-19(12-9-14)10-4-5-16(20)15-6-7-17(21-2)18(13-15)22-3/h6-9,11-13H,4-5,10H2,1-3H3/q+1.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)butan-1-one?
1-(3,4-dimethoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)butan-1-one has a molecular weight of 300.38 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)butan-1-one is sourced from PubChem (CID 14210673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).