3-(4-methylphenyl)-1-oxa-8-azoniaspiro[4.5]decane

C15H22NO+ — CID 142283417

IUPAC3-(4-methylphenyl)-1-oxa-8-azoniaspiro[4.5]decane
SMILESCc1ccc(C2COC3(CC[NH2+]CC3)C2)cc1
InChIInChI=1S/C15H21NO/c1-12-2-4-13(5-3-12)14-10-15(17-11-14)6-8-16-9-7-15/h2-5,14,16H,6-11H2,1H3/p+1
InChIKeyVBUVYWPRXHTNAA-UHFFFAOYSA-O
MW232.35 g/mol
LogP1.59
Rot. Bonds1

About 3-(4-methylphenyl)-1-oxa-8-azoniaspiro[4.5]decane

3-(4-methylphenyl)-1-oxa-8-azoniaspiro[4.5]decane (PubChem CID 142283417) has the molecular formula C15H22NO+ and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-oxa-8-azoniaspiro[4.5]decane.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-oxa-8-azoniaspiro[4.5]decane
PubChem CID142283417
Molecular FormulaC15H22NO+
Molecular Weight232.35 g/mol
Exact Mass232.17
IUPAC Name3-(4-methylphenyl)-1-oxa-8-azoniaspiro[4.5]decane
SMILESCc1ccc(C2COC3(CC[NH2+]CC3)C2)cc1
InChIInChI=1S/C15H21NO/c1-12-2-4-13(5-3-12)14-10-15(17-11-14)6-8-16-9-7-15/h2-5,14,16H,6-11H2,1H3/p+1
InChIKeyVBUVYWPRXHTNAA-UHFFFAOYSA-O
XLogP1.59
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-oxa-8-azoniaspiro[4.5]decane?
The IUPAC name of 3-(4-methylphenyl)-1-oxa-8-azoniaspiro[4.5]decane (CID 142283417) is 3-(4-methylphenyl)-1-oxa-8-azoniaspiro[4.5]decane.
What is the SMILES notation for 3-(4-methylphenyl)-1-oxa-8-azoniaspiro[4.5]decane?
The canonical SMILES for 3-(4-methylphenyl)-1-oxa-8-azoniaspiro[4.5]decane is Cc1ccc(C2COC3(CC[NH2+]CC3)C2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-oxa-8-azoniaspiro[4.5]decane?
The InChIKey is VBUVYWPRXHTNAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21NO/c1-12-2-4-13(5-3-12)14-10-15(17-11-14)6-8-16-9-7-15/h2-5,14,16H,6-11H2,1H3/p+1.
What are the key properties of 3-(4-methylphenyl)-1-oxa-8-azoniaspiro[4.5]decane?
3-(4-methylphenyl)-1-oxa-8-azoniaspiro[4.5]decane has a molecular weight of 232.35 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-oxa-8-azoniaspiro[4.5]decane is sourced from PubChem (CID 142283417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).