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

C12H19BrN4 — CID 657505

IUPAC8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide
SMILES[Br-].c1cnc(N2CC[N+]3(CCCC3)CC2)nc1
InChIInChI=1S/C12H19N4.BrH/c1-2-9-16(8-1)10-6-15(7-11-16)12-13-4-3-5-14-12;/h3-5H,1-2,6-11H2;1H/q+1;/p-1
InChIKeyOYIPPQBBPVTVTR-UHFFFAOYSA-M
MW299.22 g/mol
LogP-2.09
Rot. Bonds1

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

8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide (PubChem CID 657505) has the molecular formula C12H19BrN4 and a molecular weight of 299.22 g/mol. Its IUPAC name is 8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide.

Molecular Properties

Compound Name8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide
PubChem CID657505
Molecular FormulaC12H19BrN4
Molecular Weight299.22 g/mol
Exact Mass298.08
IUPAC Name8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide
SMILES[Br-].c1cnc(N2CC[N+]3(CCCC3)CC2)nc1
InChIInChI=1S/C12H19N4.BrH/c1-2-9-16(8-1)10-6-15(7-11-16)12-13-4-3-5-14-12;/h3-5H,1-2,6-11H2;1H/q+1;/p-1
InChIKeyOYIPPQBBPVTVTR-UHFFFAOYSA-M
XLogP-2.09
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 5-2.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide?
The IUPAC name of 8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide (CID 657505) is 8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide.
What is the SMILES notation for 8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide?
The canonical SMILES for 8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide is [Br-].c1cnc(N2CC[N+]3(CCCC3)CC2)nc1.
What is the InChIKey of 8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide?
The InChIKey is OYIPPQBBPVTVTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19N4.BrH/c1-2-9-16(8-1)10-6-15(7-11-16)12-13-4-3-5-14-12;/h3-5H,1-2,6-11H2;1H/q+1;/p-1.
What are the key properties of 8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide?
8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide has a molecular weight of 299.22 g/mol, XLogP of -2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane bromide is sourced from PubChem (CID 657505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).