[4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methoxyphenyl)methanone

C15H17N2O2+ — CID 10637436

IUPAC[4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[n+]2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C15H17N2O2/c1-16(2)13-8-10-17(11-9-13)15(18)12-4-6-14(19-3)7-5-12/h4-11H,1-3H3/q+1
InChIKeyQJDZLOCBYLOAKU-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.74
Rot. Bonds3

About [4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methoxyphenyl)methanone

[4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 10637436) has the molecular formula C15H17N2O2+ and a molecular weight of 257.31 g/mol. Its IUPAC name is [4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methoxyphenyl)methanone
PubChem CID10637436
Molecular FormulaC15H17N2O2+
Molecular Weight257.31 g/mol
Exact Mass257.13
IUPAC Name[4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[n+]2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C15H17N2O2/c1-16(2)13-8-10-17(11-9-13)15(18)12-4-6-14(19-3)7-5-12/h4-11H,1-3H3/q+1
InChIKeyQJDZLOCBYLOAKU-UHFFFAOYSA-N
XLogP1.74
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-N-(4-methoxyphenyl)benzamide
CID 867710
2-[4-(dimethylamino)phenyl]-2-hydroxy-1-(4-methoxyphenyl)ethanone
CID 23319775
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2346667
2-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-methoxyphenyl)-3-oxopropylidene]propanedinitrile
CID 72714638
4-methoxy-N'-(4-methoxybenzoyl)-N,N'-dimethylbenzohydrazide
CID 14949074
4-N,4-N-bis(4-methoxyphenyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 70476118
(4-methoxyphenyl)-tris(4-methoxybenzoyl)germylmethanone
CID 140911136
(2,4-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methanone
CID 3243415
4-methoxy-N-methyl-N-oxidobenzamide
CID 15105733
(4-methoxyphenyl) 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate
CID 102305273
ethane;1-methoxy-4-methylbenzene;N,N,4-trimethylaniline
CID 142497579
4-methoxy-N-(3-methoxyphenyl)-N-methylbenzamide
CID 23508483

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methoxyphenyl)methanone (CID 10637436) is [4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)[n+]2ccc(N(C)C)cc2)cc1.
What is the InChIKey of [4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is QJDZLOCBYLOAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2O2/c1-16(2)13-8-10-17(11-9-13)15(18)12-4-6-14(19-3)7-5-12/h4-11H,1-3H3/q+1.
What are the key properties of [4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methoxyphenyl)methanone?
[4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 257.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)pyridin-1-ium-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 10637436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).