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

C12H19N4+ — CID 657506

IUPAC8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane
SMILESc1cnc(N2CC[N+]3(CCCC3)CC2)nc1
InChIInChI=1S/C12H19N4/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/q+1
InChIKeyRCXFJYVHZBXWRS-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.91
Rot. Bonds1

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

8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane (PubChem CID 657506) has the molecular formula C12H19N4+ and a molecular weight of 219.31 g/mol. Its IUPAC name is 8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane.

Molecular Properties

Compound Name8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane
PubChem CID657506
Molecular FormulaC12H19N4+
Molecular Weight219.31 g/mol
Exact Mass219.16
IUPAC Name8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane
SMILESc1cnc(N2CC[N+]3(CCCC3)CC2)nc1
InChIInChI=1S/C12H19N4/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/q+1
InChIKeyRCXFJYVHZBXWRS-UHFFFAOYSA-N
XLogP0.91
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.91
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?
The IUPAC name of 8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane (CID 657506) is 8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane.
What is the SMILES notation for 8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane?
The canonical SMILES for 8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane is c1cnc(N2CC[N+]3(CCCC3)CC2)nc1.
What is the InChIKey of 8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane?
The InChIKey is RCXFJYVHZBXWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N4/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/q+1.
What are the key properties of 8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane?
8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane has a molecular weight of 219.31 g/mol, XLogP of 0.91, 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 is sourced from PubChem (CID 657506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).