1-(trideuterio(113C)methyl)pyridin-1-ium-3-carboxamide iodide

C7H9IN2O — CID 163322660

IUPAC1-(trideuterio(113C)methyl)pyridin-1-ium-3-carboxamide iodide
SMILES[2H][13C]([2H])([2H])[n+]1cccc(C(N)=O)c1.[I-]
InChIInChI=1S/C7H8N2O.HI/c1-9-4-2-3-6(5-9)7(8)10;/h2-5H,1H3,(H-,8,10);1H/i1+1D3;
InChIKeyIWEIZMCTGMHCRE-SPZGMPHYSA-N
MW268.08 g/mol
LogP-3.39
Rot. Bonds2

About 1-(trideuterio(113C)methyl)pyridin-1-ium-3-carboxamide iodide

1-(trideuterio(113C)methyl)pyridin-1-ium-3-carboxamide iodide (PubChem CID 163322660) has the molecular formula C7H9IN2O and a molecular weight of 268.08 g/mol. Its IUPAC name is 1-(trideuterio(113C)methyl)pyridin-1-ium-3-carboxamide iodide.

Molecular Properties

Compound Name1-(trideuterio(113C)methyl)pyridin-1-ium-3-carboxamide iodide
PubChem CID163322660
Molecular FormulaC7H9IN2O
Molecular Weight268.08 g/mol
Exact Mass268.00
IUPAC Name1-(trideuterio(113C)methyl)pyridin-1-ium-3-carboxamide iodide
SMILES[2H][13C]([2H])([2H])[n+]1cccc(C(N)=O)c1.[I-]
InChIInChI=1S/C7H8N2O.HI/c1-9-4-2-3-6(5-9)7(8)10;/h2-5H,1H3,(H-,8,10);1H/i1+1D3;
InChIKeyIWEIZMCTGMHCRE-SPZGMPHYSA-N
XLogP-3.39
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 5-3.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(trideuterio(113C)methyl)pyridin-1-ium-3-carboxamide iodide?
The IUPAC name of 1-(trideuterio(113C)methyl)pyridin-1-ium-3-carboxamide iodide (CID 163322660) is 1-(trideuterio(113C)methyl)pyridin-1-ium-3-carboxamide iodide.
What is the SMILES notation for 1-(trideuterio(113C)methyl)pyridin-1-ium-3-carboxamide iodide?
The canonical SMILES for 1-(trideuterio(113C)methyl)pyridin-1-ium-3-carboxamide iodide is [2H][13C]([2H])([2H])[n+]1cccc(C(N)=O)c1.[I-].
What is the InChIKey of 1-(trideuterio(113C)methyl)pyridin-1-ium-3-carboxamide iodide?
The InChIKey is IWEIZMCTGMHCRE-SPZGMPHYSA-N. The full InChI is InChI=1S/C7H8N2O.HI/c1-9-4-2-3-6(5-9)7(8)10;/h2-5H,1H3,(H-,8,10);1H/i1+1D3;.
What are the key properties of 1-(trideuterio(113C)methyl)pyridin-1-ium-3-carboxamide iodide?
1-(trideuterio(113C)methyl)pyridin-1-ium-3-carboxamide iodide has a molecular weight of 268.08 g/mol, XLogP of -3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trideuterio(113C)methyl)pyridin-1-ium-3-carboxamide iodide is sourced from PubChem (CID 163322660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).