1-methyl-N-(oxolan-2-ylmethyl)pyridin-1-ium-3-carboxamide iodide

C12H17IN2O2 — CID 15945803

IUPAC1-methyl-N-(oxolan-2-ylmethyl)pyridin-1-ium-3-carboxamide iodide
SMILESC[n+]1cccc(C(=O)NCC2CCCO2)c1.[I-]
InChIInChI=1S/C12H16N2O2.HI/c1-14-6-2-4-10(9-14)12(15)13-8-11-5-3-7-16-11;/h2,4,6,9,11H,3,5,7-8H2,1H3;1H
InChIKeyIIXCXOMYDCARGL-UHFFFAOYSA-N
MW348.18 g/mol
LogP-2.58
Rot. Bonds3

About 1-methyl-N-(oxolan-2-ylmethyl)pyridin-1-ium-3-carboxamide iodide

1-methyl-N-(oxolan-2-ylmethyl)pyridin-1-ium-3-carboxamide iodide (PubChem CID 15945803) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is 1-methyl-N-(oxolan-2-ylmethyl)pyridin-1-ium-3-carboxamide iodide.

Molecular Properties

Compound Name1-methyl-N-(oxolan-2-ylmethyl)pyridin-1-ium-3-carboxamide iodide
PubChem CID15945803
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC Name1-methyl-N-(oxolan-2-ylmethyl)pyridin-1-ium-3-carboxamide iodide
SMILESC[n+]1cccc(C(=O)NCC2CCCO2)c1.[I-]
InChIInChI=1S/C12H16N2O2.HI/c1-14-6-2-4-10(9-14)12(15)13-8-11-5-3-7-16-11;/h2,4,6,9,11H,3,5,7-8H2,1H3;1H
InChIKeyIIXCXOMYDCARGL-UHFFFAOYSA-N
XLogP-2.58
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 5-2.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methyl-N-(oxolan-2-ylmethyl)pyridin-1-ium-3-carboxamide iodide?
The IUPAC name of 1-methyl-N-(oxolan-2-ylmethyl)pyridin-1-ium-3-carboxamide iodide (CID 15945803) is 1-methyl-N-(oxolan-2-ylmethyl)pyridin-1-ium-3-carboxamide iodide.
What is the SMILES notation for 1-methyl-N-(oxolan-2-ylmethyl)pyridin-1-ium-3-carboxamide iodide?
The canonical SMILES for 1-methyl-N-(oxolan-2-ylmethyl)pyridin-1-ium-3-carboxamide iodide is C[n+]1cccc(C(=O)NCC2CCCO2)c1.[I-].
What is the InChIKey of 1-methyl-N-(oxolan-2-ylmethyl)pyridin-1-ium-3-carboxamide iodide?
The InChIKey is IIXCXOMYDCARGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.HI/c1-14-6-2-4-10(9-14)12(15)13-8-11-5-3-7-16-11;/h2,4,6,9,11H,3,5,7-8H2,1H3;1H.
What are the key properties of 1-methyl-N-(oxolan-2-ylmethyl)pyridin-1-ium-3-carboxamide iodide?
1-methyl-N-(oxolan-2-ylmethyl)pyridin-1-ium-3-carboxamide iodide has a molecular weight of 348.18 g/mol, XLogP of -2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(oxolan-2-ylmethyl)pyridin-1-ium-3-carboxamide iodide is sourced from PubChem (CID 15945803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).