6-cyclohexyl-6-methyl-2-oxa-6-azoniaspiro[3.3]heptane iodide

C12H22INO — CID 13404589

IUPAC6-cyclohexyl-6-methyl-2-oxa-6-azoniaspiro[3.3]heptane iodide
SMILESC[N+]1(C2CCCCC2)CC2(COC2)C1.[I-]
InChIInChI=1S/C12H22NO.HI/c1-13(11-5-3-2-4-6-11)7-12(8-13)9-14-10-12;/h11H,2-10H2,1H3;1H/q+1;/p-1
InChIKeyCXHKMJRFWVHDGK-UHFFFAOYSA-M
MW323.22 g/mol
LogP-1.20
Rot. Bonds1

About 6-cyclohexyl-6-methyl-2-oxa-6-azoniaspiro[3.3]heptane iodide

6-cyclohexyl-6-methyl-2-oxa-6-azoniaspiro[3.3]heptane iodide (PubChem CID 13404589) has the molecular formula C12H22INO and a molecular weight of 323.22 g/mol. Its IUPAC name is 6-cyclohexyl-6-methyl-2-oxa-6-azoniaspiro[3.3]heptane iodide.

Molecular Properties

Compound Name6-cyclohexyl-6-methyl-2-oxa-6-azoniaspiro[3.3]heptane iodide
PubChem CID13404589
Molecular FormulaC12H22INO
Molecular Weight323.22 g/mol
Exact Mass323.07
IUPAC Name6-cyclohexyl-6-methyl-2-oxa-6-azoniaspiro[3.3]heptane iodide
SMILESC[N+]1(C2CCCCC2)CC2(COC2)C1.[I-]
InChIInChI=1S/C12H22NO.HI/c1-13(11-5-3-2-4-6-11)7-12(8-13)9-14-10-12;/h11H,2-10H2,1H3;1H/q+1;/p-1
InChIKeyCXHKMJRFWVHDGK-UHFFFAOYSA-M
XLogP-1.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 5-1.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 6-cyclohexyl-6-methyl-2-oxa-6-azoniaspiro[3.3]heptane iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopentyl-1-methylpyrrolidin-1-ium iodide
CID 118976632
1-cyclodecyl-1-methylpyrrolidin-1-ium
CID 20725318
1-methyl-1-(oxan-3-yl)piperidin-1-ium iodide
CID 3049313
1-cycloheptyl-1-methyl-1,4-diazepan-1-ium
CID 22055632
ethane;N-methyl-2-oxaspiro[3.3]heptan-6-amine
CID 156879805
1-cyclohexyl-1-methylpiperidin-1-ium-3-carbaldehyde
CID 154518594
N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexan-1-amine;molecular hydrogen
CID 178010817
ethane;6-methyl-2-oxaspiro[3.3]heptane
CID 144747206
2,6,12,15,18-pentaoxaspiro[3.15]nonadecane
CID 152755531
(1S,11S)-11-methyl-11-azoniatricyclo[4.4.1.03,11]undecane
CID 170413130
1,2-dimethylcycloicosane
CID 123296856
1,2-dimethylcyclononadecane
CID 123549851

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-6-methyl-2-oxa-6-azoniaspiro[3.3]heptane iodide?
The IUPAC name of 6-cyclohexyl-6-methyl-2-oxa-6-azoniaspiro[3.3]heptane iodide (CID 13404589) is 6-cyclohexyl-6-methyl-2-oxa-6-azoniaspiro[3.3]heptane iodide.
What is the SMILES notation for 6-cyclohexyl-6-methyl-2-oxa-6-azoniaspiro[3.3]heptane iodide?
The canonical SMILES for 6-cyclohexyl-6-methyl-2-oxa-6-azoniaspiro[3.3]heptane iodide is C[N+]1(C2CCCCC2)CC2(COC2)C1.[I-].
What is the InChIKey of 6-cyclohexyl-6-methyl-2-oxa-6-azoniaspiro[3.3]heptane iodide?
The InChIKey is CXHKMJRFWVHDGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22NO.HI/c1-13(11-5-3-2-4-6-11)7-12(8-13)9-14-10-12;/h11H,2-10H2,1H3;1H/q+1;/p-1.
What are the key properties of 6-cyclohexyl-6-methyl-2-oxa-6-azoniaspiro[3.3]heptane iodide?
6-cyclohexyl-6-methyl-2-oxa-6-azoniaspiro[3.3]heptane iodide has a molecular weight of 323.22 g/mol, XLogP of -1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-6-methyl-2-oxa-6-azoniaspiro[3.3]heptane iodide is sourced from PubChem (CID 13404589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).