(6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide

C20H32INO2 — CID 75167446

IUPAC(6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide
SMILESC[N+](C)(C)CC1COCC(c2ccccc2)(C2CCCCC2)O1.[I-]
InChIInChI=1S/C20H32NO2.HI/c1-21(2,3)14-19-15-22-16-20(23-19,17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4,6-7,10-11,18-19H,5,8-9,12-16H2,1-3H3;1H/q+1;/p-1
InChIKeyOQSMQUHQJAWCTB-UHFFFAOYSA-M
MW445.39 g/mol
LogP0.59
Rot. Bonds4

About (6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide

(6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide (PubChem CID 75167446) has the molecular formula C20H32INO2 and a molecular weight of 445.39 g/mol. Its IUPAC name is (6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide.

Molecular Properties

Compound Name(6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide
PubChem CID75167446
Molecular FormulaC20H32INO2
Molecular Weight445.39 g/mol
Exact Mass445.15
IUPAC Name(6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide
SMILESC[N+](C)(C)CC1COCC(c2ccccc2)(C2CCCCC2)O1.[I-]
InChIInChI=1S/C20H32NO2.HI/c1-21(2,3)14-19-15-22-16-20(23-19,17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4,6-7,10-11,18-19H,5,8-9,12-16H2,1-3H3;1H/q+1;/p-1
InChIKeyOQSMQUHQJAWCTB-UHFFFAOYSA-M
XLogP0.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide?
The IUPAC name of (6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide (CID 75167446) is (6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide.
What is the SMILES notation for (6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide?
The canonical SMILES for (6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide is C[N+](C)(C)CC1COCC(c2ccccc2)(C2CCCCC2)O1.[I-].
What is the InChIKey of (6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide?
The InChIKey is OQSMQUHQJAWCTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H32NO2.HI/c1-21(2,3)14-19-15-22-16-20(23-19,17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4,6-7,10-11,18-19H,5,8-9,12-16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide?
(6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide has a molecular weight of 445.39 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide is sourced from PubChem (CID 75167446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).