2-[3-(methylamino)pyridin-1-ium-1-yl]ethylazanium dibromide

C8H15Br2N3 — CID 154697348

IUPAC2-[3-(methylamino)pyridin-1-ium-1-yl]ethylazanium dibromide
SMILESCNc1ccc[n+](CC[NH3+])c1.[Br-].[Br-]
InChIInChI=1S/C8H14N3.2BrH/c1-10-8-3-2-5-11(7-8)6-4-9;;/h2-3,5,7,10H,4,6,9H2,1H3;2*1H/q+1;;/p-1
InChIKeyJJNZMRZTMRLJCT-UHFFFAOYSA-M
MW313.04 g/mol
LogP-6.73
Rot. Bonds3

About 2-[3-(methylamino)pyridin-1-ium-1-yl]ethylazanium dibromide

2-[3-(methylamino)pyridin-1-ium-1-yl]ethylazanium dibromide (PubChem CID 154697348) has the molecular formula C8H15Br2N3 and a molecular weight of 313.04 g/mol. Its IUPAC name is 2-[3-(methylamino)pyridin-1-ium-1-yl]ethylazanium dibromide.

Molecular Properties

Compound Name2-[3-(methylamino)pyridin-1-ium-1-yl]ethylazanium dibromide
PubChem CID154697348
Molecular FormulaC8H15Br2N3
Molecular Weight313.04 g/mol
Exact Mass310.96
IUPAC Name2-[3-(methylamino)pyridin-1-ium-1-yl]ethylazanium dibromide
SMILESCNc1ccc[n+](CC[NH3+])c1.[Br-].[Br-]
InChIInChI=1S/C8H14N3.2BrH/c1-10-8-3-2-5-11(7-8)6-4-9;;/h2-3,5,7,10H,4,6,9H2,1H3;2*1H/q+1;;/p-1
InChIKeyJJNZMRZTMRLJCT-UHFFFAOYSA-M
XLogP-6.73
TPSA43.55 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.04
LogP ≤ 5-6.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopropyl)-N-methylpyridin-1-ium-3-amine
CID 154697359
N,1-dimethylpyridin-1-ium-3-amine iodide
CID 44887181
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
magnesium;N-methylaniline;bromide
CID 173157225
2-(3-methylpyridin-1-ium-1-yl)ethanol bromide
CID 13163135
3-bromo-1-hexadecylpyridin-1-ium bromide
CID 129286173
N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]propan-2-amine
CID 167371032
(2E)-2-hydroxyimino-N-[1-[2-[3-[[(2E)-2-hydroxyiminoacetyl]amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-3-yl]acetamide
CID 78319302
1-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071
3-[3-[(2-bromoacetyl)amino]pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 20688354
2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide
CID 21176144
3-bromo-1-butylpyridin-1-ium iodide
CID 139697439

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)pyridin-1-ium-1-yl]ethylazanium dibromide?
The IUPAC name of 2-[3-(methylamino)pyridin-1-ium-1-yl]ethylazanium dibromide (CID 154697348) is 2-[3-(methylamino)pyridin-1-ium-1-yl]ethylazanium dibromide.
What is the SMILES notation for 2-[3-(methylamino)pyridin-1-ium-1-yl]ethylazanium dibromide?
The canonical SMILES for 2-[3-(methylamino)pyridin-1-ium-1-yl]ethylazanium dibromide is CNc1ccc[n+](CC[NH3+])c1.[Br-].[Br-].
What is the InChIKey of 2-[3-(methylamino)pyridin-1-ium-1-yl]ethylazanium dibromide?
The InChIKey is JJNZMRZTMRLJCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14N3.2BrH/c1-10-8-3-2-5-11(7-8)6-4-9;;/h2-3,5,7,10H,4,6,9H2,1H3;2*1H/q+1;;/p-1.
What are the key properties of 2-[3-(methylamino)pyridin-1-ium-1-yl]ethylazanium dibromide?
2-[3-(methylamino)pyridin-1-ium-1-yl]ethylazanium dibromide has a molecular weight of 313.04 g/mol, XLogP of -6.73, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)pyridin-1-ium-1-yl]ethylazanium dibromide is sourced from PubChem (CID 154697348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).