8-pyridin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide

C13H20BrN3 — CID 658423

IUPAC8-pyridin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide
SMILES[Br-].c1ccc(N2CC[N+]3(CCCC3)CC2)nc1
InChIInChI=1S/C13H20N3.BrH/c1-2-6-14-13(5-1)15-7-11-16(12-8-15)9-3-4-10-16;/h1-2,5-6H,3-4,7-12H2;1H/q+1;/p-1
InChIKeyMZVXUPJIQIQYTI-UHFFFAOYSA-M
MW298.23 g/mol
LogP-1.48
Rot. Bonds1

About 8-pyridin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide

8-pyridin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide (PubChem CID 658423) has the molecular formula C13H20BrN3 and a molecular weight of 298.23 g/mol. Its IUPAC name is 8-pyridin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide.

Molecular Properties

Compound Name8-pyridin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide
PubChem CID658423
Molecular FormulaC13H20BrN3
Molecular Weight298.23 g/mol
Exact Mass297.08
IUPAC Name8-pyridin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide
SMILES[Br-].c1ccc(N2CC[N+]3(CCCC3)CC2)nc1
InChIInChI=1S/C13H20N3.BrH/c1-2-6-14-13(5-1)15-7-11-16(12-8-15)9-3-4-10-16;/h1-2,5-6H,3-4,7-12H2;1H/q+1;/p-1
InChIKeyMZVXUPJIQIQYTI-UHFFFAOYSA-M
XLogP-1.48
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 5-1.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-pyridin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide?
The IUPAC name of 8-pyridin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide (CID 658423) is 8-pyridin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide.
What is the SMILES notation for 8-pyridin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide?
The canonical SMILES for 8-pyridin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide is [Br-].c1ccc(N2CC[N+]3(CCCC3)CC2)nc1.
What is the InChIKey of 8-pyridin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide?
The InChIKey is MZVXUPJIQIQYTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20N3.BrH/c1-2-6-14-13(5-1)15-7-11-16(12-8-15)9-3-4-10-16;/h1-2,5-6H,3-4,7-12H2;1H/q+1;/p-1.
What are the key properties of 8-pyridin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide?
8-pyridin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide has a molecular weight of 298.23 g/mol, XLogP of -1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyridin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide is sourced from PubChem (CID 658423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).