8-cyclohexa-1,5-dien-1-yl-8-aza-5-azoniaspiro[4.5]decane

C14H23N2+ — CID 155200334

IUPAC8-cyclohexa-1,5-dien-1-yl-8-aza-5-azoniaspiro[4.5]decane
SMILESC1=CC(N2CC[N+]3(CCCC3)CC2)=CCC1
InChIInChI=1S/C14H23N2/c1-2-6-14(7-3-1)15-8-12-16(13-9-15)10-4-5-11-16/h2,6-7H,1,3-5,8-13H2/q+1
InChIKeyYOEHNECRAMTRDJ-UHFFFAOYSA-N
MW219.35 g/mol
LogP2.15
Rot. Bonds1

About 8-cyclohexa-1,5-dien-1-yl-8-aza-5-azoniaspiro[4.5]decane

8-cyclohexa-1,5-dien-1-yl-8-aza-5-azoniaspiro[4.5]decane (PubChem CID 155200334) has the molecular formula C14H23N2+ and a molecular weight of 219.35 g/mol. Its IUPAC name is 8-cyclohexa-1,5-dien-1-yl-8-aza-5-azoniaspiro[4.5]decane.

Molecular Properties

Compound Name8-cyclohexa-1,5-dien-1-yl-8-aza-5-azoniaspiro[4.5]decane
PubChem CID155200334
Molecular FormulaC14H23N2+
Molecular Weight219.35 g/mol
Exact Mass219.19
IUPAC Name8-cyclohexa-1,5-dien-1-yl-8-aza-5-azoniaspiro[4.5]decane
SMILESC1=CC(N2CC[N+]3(CCCC3)CC2)=CCC1
InChIInChI=1S/C14H23N2/c1-2-6-14(7-3-1)15-8-12-16(13-9-15)10-4-5-11-16/h2,6-7H,1,3-5,8-13H2/q+1
InChIKeyYOEHNECRAMTRDJ-UHFFFAOYSA-N
XLogP2.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-cyclohexa-1,5-dien-1-yl-8-aza-5-azoniaspiro[4.5]decane?
The IUPAC name of 8-cyclohexa-1,5-dien-1-yl-8-aza-5-azoniaspiro[4.5]decane (CID 155200334) is 8-cyclohexa-1,5-dien-1-yl-8-aza-5-azoniaspiro[4.5]decane.
What is the SMILES notation for 8-cyclohexa-1,5-dien-1-yl-8-aza-5-azoniaspiro[4.5]decane?
The canonical SMILES for 8-cyclohexa-1,5-dien-1-yl-8-aza-5-azoniaspiro[4.5]decane is C1=CC(N2CC[N+]3(CCCC3)CC2)=CCC1.
What is the InChIKey of 8-cyclohexa-1,5-dien-1-yl-8-aza-5-azoniaspiro[4.5]decane?
The InChIKey is YOEHNECRAMTRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N2/c1-2-6-14(7-3-1)15-8-12-16(13-9-15)10-4-5-11-16/h2,6-7H,1,3-5,8-13H2/q+1.
What are the key properties of 8-cyclohexa-1,5-dien-1-yl-8-aza-5-azoniaspiro[4.5]decane?
8-cyclohexa-1,5-dien-1-yl-8-aza-5-azoniaspiro[4.5]decane has a molecular weight of 219.35 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexa-1,5-dien-1-yl-8-aza-5-azoniaspiro[4.5]decane is sourced from PubChem (CID 155200334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).