3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide

C9H15BrN2 — CID 162340463

IUPAC3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide
SMILESCc1cc[n+](CCCN)cc1.[Br-]
InChIInChI=1S/C9H15N2.BrH/c1-9-3-7-11(8-4-9)6-2-5-10;/h3-4,7-8H,2,5-6,10H2,1H3;1H/q+1;/p-1
InChIKeyZFADXLHMXJVLPH-UHFFFAOYSA-M
MW231.14 g/mol
LogP-2.36
Rot. Bonds3

About 3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide

3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide (PubChem CID 162340463) has the molecular formula C9H15BrN2 and a molecular weight of 231.14 g/mol. Its IUPAC name is 3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide.

Molecular Properties

Compound Name3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide
PubChem CID162340463
Molecular FormulaC9H15BrN2
Molecular Weight231.14 g/mol
Exact Mass230.04
IUPAC Name3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide
SMILESCc1cc[n+](CCCN)cc1.[Br-]
InChIInChI=1S/C9H15N2.BrH/c1-9-3-7-11(8-4-9)6-2-5-10;/h3-4,7-8H,2,5-6,10H2,1H3;1H/q+1;/p-1
InChIKeyZFADXLHMXJVLPH-UHFFFAOYSA-M
XLogP-2.36
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.14
LogP ≤ 5-2.36
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

4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide
CID 10527247
4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 10813744
4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium;tetrahydrobromide
CID 174105717
3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine
CID 71375197
9-(4-methylpyridin-1-ium-1-yl)nonane-1-thiol bromide
CID 118937422
4-methyl-1-propylpyridin-1-ium iodide
CID 15904240
1-butyl-4-methylpyridin-1-ium;copper;tetrafluoroborate
CID 87482027
6-(4-methylpyridin-1-ium-1-yl)hexane-1-thiol
CID 118937454
12-(4-methylpyridin-1-ium-1-yl)dodecane-1-thiol
CID 118937403
4-methyl-1-nonylpyridin-1-ium hexafluorophosphate
CID 158312080
sodium;1-butyl-4-methylpyridin-1-ium;hydride;tetrafluoroborate
CID 173026044
1-[1-(3-aminopropyl)pyridin-1-ium-4-yl]ethanol
CID 20802811

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide?
The IUPAC name of 3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide (CID 162340463) is 3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide.
What is the SMILES notation for 3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide?
The canonical SMILES for 3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide is Cc1cc[n+](CCCN)cc1.[Br-].
What is the InChIKey of 3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide?
The InChIKey is ZFADXLHMXJVLPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15N2.BrH/c1-9-3-7-11(8-4-9)6-2-5-10;/h3-4,7-8H,2,5-6,10H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide?
3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide has a molecular weight of 231.14 g/mol, XLogP of -2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide is sourced from PubChem (CID 162340463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).