12-methyl-1,4-dioxa-8-azoniadispiro[4.2.48.25]tetradecane

C12H22NO2+ — CID 20745595

IUPAC12-methyl-1,4-dioxa-8-azoniadispiro[4.2.48.25]tetradecane
SMILESCC1CCC[N+]12CCC1(CC2)OCCO1
InChIInChI=1S/C12H22NO2/c1-11-3-2-6-13(11)7-4-12(5-8-13)14-9-10-15-12/h11H,2-10H2,1H3/q+1
InChIKeyHZQBRFXROXYXKG-UHFFFAOYSA-N
MW212.31 g/mol
LogP1.52
Rot. Bonds

About 12-methyl-1,4-dioxa-8-azoniadispiro[4.2.48.25]tetradecane

12-methyl-1,4-dioxa-8-azoniadispiro[4.2.48.25]tetradecane (PubChem CID 20745595) has the molecular formula C12H22NO2+ and a molecular weight of 212.31 g/mol. Its IUPAC name is 12-methyl-1,4-dioxa-8-azoniadispiro[4.2.48.25]tetradecane.

Molecular Properties

Compound Name12-methyl-1,4-dioxa-8-azoniadispiro[4.2.48.25]tetradecane
PubChem CID20745595
Molecular FormulaC12H22NO2+
Molecular Weight212.31 g/mol
Exact Mass212.16
IUPAC Name12-methyl-1,4-dioxa-8-azoniadispiro[4.2.48.25]tetradecane
SMILESCC1CCC[N+]12CCC1(CC2)OCCO1
InChIInChI=1S/C12H22NO2/c1-11-3-2-6-13(11)7-4-12(5-8-13)14-9-10-15-12/h11H,2-10H2,1H3/q+1
InChIKeyHZQBRFXROXYXKG-UHFFFAOYSA-N
XLogP1.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 51.52
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 12-methyl-1,4-dioxa-8-azoniadispiro[4.2.48.25]tetradecane?
The IUPAC name of 12-methyl-1,4-dioxa-8-azoniadispiro[4.2.48.25]tetradecane (CID 20745595) is 12-methyl-1,4-dioxa-8-azoniadispiro[4.2.48.25]tetradecane.
What is the SMILES notation for 12-methyl-1,4-dioxa-8-azoniadispiro[4.2.48.25]tetradecane?
The canonical SMILES for 12-methyl-1,4-dioxa-8-azoniadispiro[4.2.48.25]tetradecane is CC1CCC[N+]12CCC1(CC2)OCCO1.
What is the InChIKey of 12-methyl-1,4-dioxa-8-azoniadispiro[4.2.48.25]tetradecane?
The InChIKey is HZQBRFXROXYXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO2/c1-11-3-2-6-13(11)7-4-12(5-8-13)14-9-10-15-12/h11H,2-10H2,1H3/q+1.
What are the key properties of 12-methyl-1,4-dioxa-8-azoniadispiro[4.2.48.25]tetradecane?
12-methyl-1,4-dioxa-8-azoniadispiro[4.2.48.25]tetradecane has a molecular weight of 212.31 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-1,4-dioxa-8-azoniadispiro[4.2.48.25]tetradecane is sourced from PubChem (CID 20745595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).