3-(1-methylpyridin-1-ium-4-yl)propanamide iodide

C9H13IN2O — CID 44887403

IUPAC3-(1-methylpyridin-1-ium-4-yl)propanamide iodide
SMILESC[n+]1ccc(CCC(N)=O)cc1.[I-]
InChIInChI=1S/C9H12N2O.HI/c1-11-6-4-8(5-7-11)2-3-9(10)12;/h4-7H,2-3H2,1H3,(H-,10,12);1H
InChIKeyRMOXCAYUSMUIGU-UHFFFAOYSA-N
MW292.12 g/mol
LogP-3.07
Rot. Bonds3

About 3-(1-methylpyridin-1-ium-4-yl)propanamide iodide

3-(1-methylpyridin-1-ium-4-yl)propanamide iodide (PubChem CID 44887403) has the molecular formula C9H13IN2O and a molecular weight of 292.12 g/mol. Its IUPAC name is 3-(1-methylpyridin-1-ium-4-yl)propanamide iodide.

Molecular Properties

Compound Name3-(1-methylpyridin-1-ium-4-yl)propanamide iodide
PubChem CID44887403
Molecular FormulaC9H13IN2O
Molecular Weight292.12 g/mol
Exact Mass292.01
IUPAC Name3-(1-methylpyridin-1-ium-4-yl)propanamide iodide
SMILESC[n+]1ccc(CCC(N)=O)cc1.[I-]
InChIInChI=1S/C9H12N2O.HI/c1-11-6-4-8(5-7-11)2-3-9(10)12;/h4-7H,2-3H2,1H3,(H-,10,12);1H
InChIKeyRMOXCAYUSMUIGU-UHFFFAOYSA-N
XLogP-3.07
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 5-3.07
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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Related Compounds

3-[4-(3-amino-3-oxopropyl)phenyl]propanamide
CID 102388205
ethane;3-(4-methylphenyl)propanamide
CID 142510251
carbonic acid;3-phenylpropanamide
CID 174965682
carbanide;3-phenylpropanamide;yttrium
CID 160557542
ethane;3-(4-propan-2-ylphenyl)propanamide
CID 142410323
2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)butanoic acid
CID 153418584
3-(4-formylphenyl)propanamide
CID 66485595
ethane;4-(4-ethylphenyl)butanamide
CID 142203218
3-(4-ethoxyphenyl)propanamide;hydrochloride
CID 172679140
3-[4-(4-fluorophenyl)phenyl]propanamide
CID 150390429
18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide
CID 66765992
3-(3,5-ditert-butylphenyl)propanamide
CID 58456414

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyridin-1-ium-4-yl)propanamide iodide?
The IUPAC name of 3-(1-methylpyridin-1-ium-4-yl)propanamide iodide (CID 44887403) is 3-(1-methylpyridin-1-ium-4-yl)propanamide iodide.
What is the SMILES notation for 3-(1-methylpyridin-1-ium-4-yl)propanamide iodide?
The canonical SMILES for 3-(1-methylpyridin-1-ium-4-yl)propanamide iodide is C[n+]1ccc(CCC(N)=O)cc1.[I-].
What is the InChIKey of 3-(1-methylpyridin-1-ium-4-yl)propanamide iodide?
The InChIKey is RMOXCAYUSMUIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O.HI/c1-11-6-4-8(5-7-11)2-3-9(10)12;/h4-7H,2-3H2,1H3,(H-,10,12);1H.
What are the key properties of 3-(1-methylpyridin-1-ium-4-yl)propanamide iodide?
3-(1-methylpyridin-1-ium-4-yl)propanamide iodide has a molecular weight of 292.12 g/mol, XLogP of -3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyridin-1-ium-4-yl)propanamide iodide is sourced from PubChem (CID 44887403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).