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

C16H20Cl2N2O — CID 24746914

IUPAC[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone;chloride;hydrochloride
SMILESCN(C)CC[n+]1ccc(C(=O)c2ccccc2)cc1.Cl.[Cl-]
InChIInChI=1S/C16H19N2O.2ClH/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;2*1H/q+1;;/p-1
InChIKeyLXPOQXGCCRIJJM-UHFFFAOYSA-M
MW327.26 g/mol
LogP-0.81
Rot. Bonds5

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

[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone;chloride;hydrochloride (PubChem CID 24746914) has the molecular formula C16H20Cl2N2O and a molecular weight of 327.26 g/mol. Its IUPAC name is [1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone;chloride;hydrochloride.

Molecular Properties

Compound Name[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone;chloride;hydrochloride
PubChem CID24746914
Molecular FormulaC16H20Cl2N2O
Molecular Weight327.26 g/mol
Exact Mass326.10
IUPAC Name[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone;chloride;hydrochloride
SMILESCN(C)CC[n+]1ccc(C(=O)c2ccccc2)cc1.Cl.[Cl-]
InChIInChI=1S/C16H19N2O.2ClH/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;2*1H/q+1;;/p-1
InChIKeyLXPOQXGCCRIJJM-UHFFFAOYSA-M
XLogP-0.81
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 5-0.81
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
CID 834039
[4-[2-(dimethylamino)ethyl]phenyl]-phenylmethanone
CID 44720417
bis(diphenylmethanone);dihydrochloride
CID 69107757
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
diphenylmethanone;gold
CID 174931146
disodium;diphenylmethanone
CID 19380838
cobalt(2+);diphenylmethanone
CID 19033779
[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;chloride;hydrochloride?
The IUPAC name of [1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone;chloride;hydrochloride (CID 24746914) is [1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone;chloride;hydrochloride.
What is the SMILES notation for [1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone;chloride;hydrochloride?
The canonical SMILES for [1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone;chloride;hydrochloride is CN(C)CC[n+]1ccc(C(=O)c2ccccc2)cc1.Cl.[Cl-].
What is the InChIKey of [1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone;chloride;hydrochloride?
The InChIKey is LXPOQXGCCRIJJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19N2O.2ClH/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;2*1H/q+1;;/p-1.
What are the key properties of [1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone;chloride;hydrochloride?
[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone;chloride;hydrochloride has a molecular weight of 327.26 g/mol, XLogP of -0.81, 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;chloride;hydrochloride is sourced from PubChem (CID 24746914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).