(5,5-dimethyl-2-oxocyclohexyl)methyl-trimethylazanium iodide

C12H24INO — CID 90156848

IUPAC(5,5-dimethyl-2-oxocyclohexyl)methyl-trimethylazanium iodide
SMILESCC1(C)CCC(=O)C(C[N+](C)(C)C)C1.[I-]
InChIInChI=1S/C12H24NO.HI/c1-12(2)7-6-11(14)10(8-12)9-13(3,4)5;/h10H,6-9H2,1-5H3;1H/q+1;/p-1
InChIKeyCWXORWIYKOXKBN-UHFFFAOYSA-M
MW325.23 g/mol
LogP-0.91
Rot. Bonds2

About (5,5-dimethyl-2-oxocyclohexyl)methyl-trimethylazanium iodide

(5,5-dimethyl-2-oxocyclohexyl)methyl-trimethylazanium iodide (PubChem CID 90156848) has the molecular formula C12H24INO and a molecular weight of 325.23 g/mol. Its IUPAC name is (5,5-dimethyl-2-oxocyclohexyl)methyl-trimethylazanium iodide.

Molecular Properties

Compound Name(5,5-dimethyl-2-oxocyclohexyl)methyl-trimethylazanium iodide
PubChem CID90156848
Molecular FormulaC12H24INO
Molecular Weight325.23 g/mol
Exact Mass325.09
IUPAC Name(5,5-dimethyl-2-oxocyclohexyl)methyl-trimethylazanium iodide
SMILESCC1(C)CCC(=O)C(C[N+](C)(C)C)C1.[I-]
InChIInChI=1S/C12H24NO.HI/c1-12(2)7-6-11(14)10(8-12)9-13(3,4)5;/h10H,6-9H2,1-5H3;1H/q+1;/p-1
InChIKeyCWXORWIYKOXKBN-UHFFFAOYSA-M
XLogP-0.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 5-0.91
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'}

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-2-oxocyclohexyl)methyl-trimethylazanium iodide?
The IUPAC name of (5,5-dimethyl-2-oxocyclohexyl)methyl-trimethylazanium iodide (CID 90156848) is (5,5-dimethyl-2-oxocyclohexyl)methyl-trimethylazanium iodide.
What is the SMILES notation for (5,5-dimethyl-2-oxocyclohexyl)methyl-trimethylazanium iodide?
The canonical SMILES for (5,5-dimethyl-2-oxocyclohexyl)methyl-trimethylazanium iodide is CC1(C)CCC(=O)C(C[N+](C)(C)C)C1.[I-].
What is the InChIKey of (5,5-dimethyl-2-oxocyclohexyl)methyl-trimethylazanium iodide?
The InChIKey is CWXORWIYKOXKBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24NO.HI/c1-12(2)7-6-11(14)10(8-12)9-13(3,4)5;/h10H,6-9H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (5,5-dimethyl-2-oxocyclohexyl)methyl-trimethylazanium iodide?
(5,5-dimethyl-2-oxocyclohexyl)methyl-trimethylazanium iodide has a molecular weight of 325.23 g/mol, XLogP of -0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-2-oxocyclohexyl)methyl-trimethylazanium iodide is sourced from PubChem (CID 90156848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).