trimethyl-[[(1S)-3-oxocyclohexyl]methyl]azanium iodide

C10H20INO — CID 118719146

IUPACtrimethyl-[[(1S)-3-oxocyclohexyl]methyl]azanium iodide
SMILESC[N+](C)(C)C[C@H]1CCCC(=O)C1.[I-]
InChIInChI=1S/C10H20NO.HI/c1-11(2,3)8-9-5-4-6-10(12)7-9;/h9H,4-8H2,1-3H3;1H/q+1;/p-1/t9-;/m0./s1
InChIKeyFUKQHPBSCFYZST-FVGYRXGTSA-M
MW297.18 g/mol
LogP-1.54
Rot. Bonds2

About trimethyl-[[(1S)-3-oxocyclohexyl]methyl]azanium iodide

trimethyl-[[(1S)-3-oxocyclohexyl]methyl]azanium iodide (PubChem CID 118719146) has the molecular formula C10H20INO and a molecular weight of 297.18 g/mol. Its IUPAC name is trimethyl-[[(1S)-3-oxocyclohexyl]methyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[[(1S)-3-oxocyclohexyl]methyl]azanium iodide
PubChem CID118719146
Molecular FormulaC10H20INO
Molecular Weight297.18 g/mol
Exact Mass297.06
IUPAC Nametrimethyl-[[(1S)-3-oxocyclohexyl]methyl]azanium iodide
SMILESC[N+](C)(C)C[C@H]1CCCC(=O)C1.[I-]
InChIInChI=1S/C10H20NO.HI/c1-11(2,3)8-9-5-4-6-10(12)7-9;/h9H,4-8H2,1-3H3;1H/q+1;/p-1/t9-;/m0./s1
InChIKeyFUKQHPBSCFYZST-FVGYRXGTSA-M
XLogP-1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 5-1.54
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 trimethyl-[[(1S)-3-oxocyclohexyl]methyl]azanium iodide?
The IUPAC name of trimethyl-[[(1S)-3-oxocyclohexyl]methyl]azanium iodide (CID 118719146) is trimethyl-[[(1S)-3-oxocyclohexyl]methyl]azanium iodide.
What is the SMILES notation for trimethyl-[[(1S)-3-oxocyclohexyl]methyl]azanium iodide?
The canonical SMILES for trimethyl-[[(1S)-3-oxocyclohexyl]methyl]azanium iodide is C[N+](C)(C)C[C@H]1CCCC(=O)C1.[I-].
What is the InChIKey of trimethyl-[[(1S)-3-oxocyclohexyl]methyl]azanium iodide?
The InChIKey is FUKQHPBSCFYZST-FVGYRXGTSA-M. The full InChI is InChI=1S/C10H20NO.HI/c1-11(2,3)8-9-5-4-6-10(12)7-9;/h9H,4-8H2,1-3H3;1H/q+1;/p-1/t9-;/m0./s1.
What are the key properties of trimethyl-[[(1S)-3-oxocyclohexyl]methyl]azanium iodide?
trimethyl-[[(1S)-3-oxocyclohexyl]methyl]azanium iodide has a molecular weight of 297.18 g/mol, XLogP of -1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[(1S)-3-oxocyclohexyl]methyl]azanium iodide is sourced from PubChem (CID 118719146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).