8-oxa-5-azoniaspiro[4.5]decane bromide

C8H16BrNO — CID 12538957

IUPAC8-oxa-5-azoniaspiro[4.5]decane bromide
SMILESC1CC[N+]2(C1)CCOCC2.[Br-]
InChIInChI=1S/C8H16NO.BrH/c1-2-4-9(3-1)5-7-10-8-6-9;/h1-8H2;1H/q+1;/p-1
InChIKeyRLUREQPKEQJWFZ-UHFFFAOYSA-M
MW222.13 g/mol
LogP-2.37
Rot. Bonds

About 8-oxa-5-azoniaspiro[4.5]decane bromide

8-oxa-5-azoniaspiro[4.5]decane bromide (PubChem CID 12538957) has the molecular formula C8H16BrNO and a molecular weight of 222.13 g/mol. Its IUPAC name is 8-oxa-5-azoniaspiro[4.5]decane bromide.

Molecular Properties

Compound Name8-oxa-5-azoniaspiro[4.5]decane bromide
PubChem CID12538957
Molecular FormulaC8H16BrNO
Molecular Weight222.13 g/mol
Exact Mass221.04
IUPAC Name8-oxa-5-azoniaspiro[4.5]decane bromide
SMILESC1CC[N+]2(C1)CCOCC2.[Br-]
InChIInChI=1S/C8H16NO.BrH/c1-2-4-9(3-1)5-7-10-8-6-9;/h1-8H2;1H/q+1;/p-1
InChIKeyRLUREQPKEQJWFZ-UHFFFAOYSA-M
XLogP-2.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.13
LogP ≤ 5-2.37
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-oxa-5-azoniaspiro[4.5]decane bromide?
The IUPAC name of 8-oxa-5-azoniaspiro[4.5]decane bromide (CID 12538957) is 8-oxa-5-azoniaspiro[4.5]decane bromide.
What is the SMILES notation for 8-oxa-5-azoniaspiro[4.5]decane bromide?
The canonical SMILES for 8-oxa-5-azoniaspiro[4.5]decane bromide is C1CC[N+]2(C1)CCOCC2.[Br-].
What is the InChIKey of 8-oxa-5-azoniaspiro[4.5]decane bromide?
The InChIKey is RLUREQPKEQJWFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16NO.BrH/c1-2-4-9(3-1)5-7-10-8-6-9;/h1-8H2;1H/q+1;/p-1.
What are the key properties of 8-oxa-5-azoniaspiro[4.5]decane bromide?
8-oxa-5-azoniaspiro[4.5]decane bromide has a molecular weight of 222.13 g/mol, XLogP of -2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-5-azoniaspiro[4.5]decane bromide is sourced from PubChem (CID 12538957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).