1-(2,3,4,5,6-pentadeuteriophenyl)pyridin-1-ium-3-carboxamide chloride

C12H11ClN2O — CID 13158387

IUPAC1-(2,3,4,5,6-pentadeuteriophenyl)pyridin-1-ium-3-carboxamide chloride
SMILES[2H]c1c([2H])c([2H])c(-[n+]2cccc(C(N)=O)c2)c([2H])c1[2H].[Cl-]
InChIInChI=1S/C12H10N2O.ClH/c13-12(15)10-5-4-8-14(9-10)11-6-2-1-3-7-11;/h1-9H,(H-,13,15);1H/i1D,2D,3D,6D,7D;
InChIKeyJYPNAQSZDLVXES-ISWUXAKYSA-N
MW239.72 g/mol
LogP-1.93
Rot. Bonds2

About 1-(2,3,4,5,6-pentadeuteriophenyl)pyridin-1-ium-3-carboxamide chloride

1-(2,3,4,5,6-pentadeuteriophenyl)pyridin-1-ium-3-carboxamide chloride (PubChem CID 13158387) has the molecular formula C12H11ClN2O and a molecular weight of 239.72 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentadeuteriophenyl)pyridin-1-ium-3-carboxamide chloride.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentadeuteriophenyl)pyridin-1-ium-3-carboxamide chloride
PubChem CID13158387
Molecular FormulaC12H11ClN2O
Molecular Weight239.72 g/mol
Exact Mass239.09
IUPAC Name1-(2,3,4,5,6-pentadeuteriophenyl)pyridin-1-ium-3-carboxamide chloride
SMILES[2H]c1c([2H])c([2H])c(-[n+]2cccc(C(N)=O)c2)c([2H])c1[2H].[Cl-]
InChIInChI=1S/C12H10N2O.ClH/c13-12(15)10-5-4-8-14(9-10)11-6-2-1-3-7-11;/h1-9H,(H-,13,15);1H/i1D,2D,3D,6D,7D;
InChIKeyJYPNAQSZDLVXES-ISWUXAKYSA-N
XLogP-1.93
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.72
LogP ≤ 5-1.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-aminopyridin-1-ium-3-carboxamide;hydrochloride
CID 578811
1-(trideuterio(113C)methyl)pyridin-1-ium-3-carboxamide iodide
CID 163322660
N,1-dipyridin-4-ylpyridin-1-ium-3-carboxamide chloride
CID 134111140
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
1-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071
1-dodecylpyridin-1-ium-3-carboxamide iodide
CID 10598096
1-dodecylpyridin-1-ium-3-carboxamide;hydrobromide
CID 126959750
1-hexylpyridin-1-ium-3-carboxamide iodide
CID 10520679
ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride
CID 15035112
1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4038589
3,4,5,6-tetradeuteriobenzene-1,2-dicarboxamide
CID 46894775
benzamide;hydron
CID 68819060

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentadeuteriophenyl)pyridin-1-ium-3-carboxamide chloride?
The IUPAC name of 1-(2,3,4,5,6-pentadeuteriophenyl)pyridin-1-ium-3-carboxamide chloride (CID 13158387) is 1-(2,3,4,5,6-pentadeuteriophenyl)pyridin-1-ium-3-carboxamide chloride.
What is the SMILES notation for 1-(2,3,4,5,6-pentadeuteriophenyl)pyridin-1-ium-3-carboxamide chloride?
The canonical SMILES for 1-(2,3,4,5,6-pentadeuteriophenyl)pyridin-1-ium-3-carboxamide chloride is [2H]c1c([2H])c([2H])c(-[n+]2cccc(C(N)=O)c2)c([2H])c1[2H].[Cl-].
What is the InChIKey of 1-(2,3,4,5,6-pentadeuteriophenyl)pyridin-1-ium-3-carboxamide chloride?
The InChIKey is JYPNAQSZDLVXES-ISWUXAKYSA-N. The full InChI is InChI=1S/C12H10N2O.ClH/c13-12(15)10-5-4-8-14(9-10)11-6-2-1-3-7-11;/h1-9H,(H-,13,15);1H/i1D,2D,3D,6D,7D;.
What are the key properties of 1-(2,3,4,5,6-pentadeuteriophenyl)pyridin-1-ium-3-carboxamide chloride?
1-(2,3,4,5,6-pentadeuteriophenyl)pyridin-1-ium-3-carboxamide chloride has a molecular weight of 239.72 g/mol, XLogP of -1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentadeuteriophenyl)pyridin-1-ium-3-carboxamide chloride is sourced from PubChem (CID 13158387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).