8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane

C9H18NO2+ — CID 12872419

IUPAC8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane
SMILESC[N+]1(C)CCC2(CC1)OCCO2
InChIInChI=1S/C9H18NO2/c1-10(2)5-3-9(4-6-10)11-7-8-12-9/h3-8H2,1-2H3/q+1
InChIKeyBSSIUQBCZHNSSK-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.60
Rot. Bonds

About 8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane

8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane (PubChem CID 12872419) has the molecular formula C9H18NO2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is 8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane.

Molecular Properties

Compound Name8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane
PubChem CID12872419
Molecular FormulaC9H18NO2+
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Name8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane
SMILESC[N+]1(C)CCC2(CC1)OCCO2
InChIInChI=1S/C9H18NO2/c1-10(2)5-3-9(4-6-10)11-7-8-12-9/h3-8H2,1-2H3/q+1
InChIKeyBSSIUQBCZHNSSK-UHFFFAOYSA-N
XLogP0.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.60
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 8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane?
The IUPAC name of 8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane (CID 12872419) is 8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane.
What is the SMILES notation for 8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane?
The canonical SMILES for 8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane is C[N+]1(C)CCC2(CC1)OCCO2.
What is the InChIKey of 8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane?
The InChIKey is BSSIUQBCZHNSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO2/c1-10(2)5-3-9(4-6-10)11-7-8-12-9/h3-8H2,1-2H3/q+1.
What are the key properties of 8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane?
8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane has a molecular weight of 172.25 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-1,4-dioxa-8-azoniaspiro[4.5]decane is sourced from PubChem (CID 12872419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).