2-(4-amino-2-methylpyridin-1-ium-1-yl)ethylazanium dibromide

C8H15Br2N3 — CID 154697360

IUPAC2-(4-amino-2-methylpyridin-1-ium-1-yl)ethylazanium dibromide
SMILESCc1cc(N)cc[n+]1CC[NH3+].[Br-].[Br-]
InChIInChI=1S/C8H13N3.2BrH/c1-7-6-8(10)2-4-11(7)5-3-9;;/h2,4,6,10H,3,5,9H2,1H3;2*1H
InChIKeyVYUPTJGJCVFQRS-UHFFFAOYSA-N
MW313.04 g/mol
LogP-6.89
Rot. Bonds2

About 2-(4-amino-2-methylpyridin-1-ium-1-yl)ethylazanium dibromide

2-(4-amino-2-methylpyridin-1-ium-1-yl)ethylazanium dibromide (PubChem CID 154697360) has the molecular formula C8H15Br2N3 and a molecular weight of 313.04 g/mol. Its IUPAC name is 2-(4-amino-2-methylpyridin-1-ium-1-yl)ethylazanium dibromide.

Molecular Properties

Compound Name2-(4-amino-2-methylpyridin-1-ium-1-yl)ethylazanium dibromide
PubChem CID154697360
Molecular FormulaC8H15Br2N3
Molecular Weight313.04 g/mol
Exact Mass310.96
IUPAC Name2-(4-amino-2-methylpyridin-1-ium-1-yl)ethylazanium dibromide
SMILESCc1cc(N)cc[n+]1CC[NH3+].[Br-].[Br-]
InChIInChI=1S/C8H13N3.2BrH/c1-7-6-8(10)2-4-11(7)5-3-9;;/h2,4,6,10H,3,5,9H2,1H3;2*1H
InChIKeyVYUPTJGJCVFQRS-UHFFFAOYSA-N
XLogP-6.89
TPSA57.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.04
LogP ≤ 5-6.89
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-methylpyridin-1-ium-1-yl)ethylazanium dibromide?
The IUPAC name of 2-(4-amino-2-methylpyridin-1-ium-1-yl)ethylazanium dibromide (CID 154697360) is 2-(4-amino-2-methylpyridin-1-ium-1-yl)ethylazanium dibromide.
What is the SMILES notation for 2-(4-amino-2-methylpyridin-1-ium-1-yl)ethylazanium dibromide?
The canonical SMILES for 2-(4-amino-2-methylpyridin-1-ium-1-yl)ethylazanium dibromide is Cc1cc(N)cc[n+]1CC[NH3+].[Br-].[Br-].
What is the InChIKey of 2-(4-amino-2-methylpyridin-1-ium-1-yl)ethylazanium dibromide?
The InChIKey is VYUPTJGJCVFQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3.2BrH/c1-7-6-8(10)2-4-11(7)5-3-9;;/h2,4,6,10H,3,5,9H2,1H3;2*1H.
What are the key properties of 2-(4-amino-2-methylpyridin-1-ium-1-yl)ethylazanium dibromide?
2-(4-amino-2-methylpyridin-1-ium-1-yl)ethylazanium dibromide has a molecular weight of 313.04 g/mol, XLogP of -6.89, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-methylpyridin-1-ium-1-yl)ethylazanium dibromide is sourced from PubChem (CID 154697360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).