[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone

C16H19N2O+ — CID 834039

IUPAC[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone
SMILESCN(C)CC[n+]1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H19N2O/c1-17(2)12-13-18-10-8-15(9-11-18)16(19)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3/q+1
InChIKeyOFDUTPNOLJAYKU-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.77
Rot. Bonds5

About [1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone

[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone (PubChem CID 834039) has the molecular formula C16H19N2O+ and a molecular weight of 255.34 g/mol. Its IUPAC name is [1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone
PubChem CID834039
Molecular FormulaC16H19N2O+
Molecular Weight255.34 g/mol
Exact Mass255.15
IUPAC Name[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone
SMILESCN(C)CC[n+]1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H19N2O/c1-17(2)12-13-18-10-8-15(9-11-18)16(19)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3/q+1
InChIKeyOFDUTPNOLJAYKU-UHFFFAOYSA-N
XLogP1.77
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone;chloride;hydrochloride
CID 24746914
[4-[2-(dimethylamino)ethyl]phenyl]-phenylmethanone
CID 44720417
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
(1-methoxypyridin-1-ium-4-yl)-phenylmethanone
CID 58571610
cobalt(2+);diphenylmethanone
CID 19033779
disodium;diphenylmethanone
CID 19380838
diphenylmethanone;gold
CID 174931146
bis(diphenylmethanone);dihydrochloride
CID 69107757
[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
[4-[(E)-2-[2-(dimethylamino)ethoxy]-1-phenylethenyl]phenyl]-phenylmethanone
CID 101131366

Frequently Asked Questions

What is the IUPAC name of [1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone?
The IUPAC name of [1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone (CID 834039) is [1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone.
What is the SMILES notation for [1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone?
The canonical SMILES for [1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone is CN(C)CC[n+]1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone?
The InChIKey is OFDUTPNOLJAYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N2O/c1-17(2)12-13-18-10-8-15(9-11-18)16(19)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3/q+1.
What are the key properties of [1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone?
[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone has a molecular weight of 255.34 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone is sourced from PubChem (CID 834039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).