1,4-dioxaspiro[4.5]decan-3-ylmethyl-diethyl-methylazanium

C14H28NO2+ — CID 3282312

IUPAC1,4-dioxaspiro[4.5]decan-3-ylmethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CC1COC2(CCCCC2)O1
InChIInChI=1S/C14H28NO2/c1-4-15(3,5-2)11-13-12-16-14(17-13)9-7-6-8-10-14/h13H,4-12H2,1-3H3/q+1
InChIKeyCUVTZZGROUKFNK-UHFFFAOYSA-N
MW242.38 g/mol
LogP2.55
Rot. Bonds4

About 1,4-dioxaspiro[4.5]decan-3-ylmethyl-diethyl-methylazanium

1,4-dioxaspiro[4.5]decan-3-ylmethyl-diethyl-methylazanium (PubChem CID 3282312) has the molecular formula C14H28NO2+ and a molecular weight of 242.38 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decan-3-ylmethyl-diethyl-methylazanium.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decan-3-ylmethyl-diethyl-methylazanium
PubChem CID3282312
Molecular FormulaC14H28NO2+
Molecular Weight242.38 g/mol
Exact Mass242.21
IUPAC Name1,4-dioxaspiro[4.5]decan-3-ylmethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CC1COC2(CCCCC2)O1
InChIInChI=1S/C14H28NO2/c1-4-15(3,5-2)11-13-12-16-14(17-13)9-7-6-8-10-14/h13H,4-12H2,1-3H3/q+1
InChIKeyCUVTZZGROUKFNK-UHFFFAOYSA-N
XLogP2.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]decan-3-ylmethyl-diethyl-methylazanium?
The IUPAC name of 1,4-dioxaspiro[4.5]decan-3-ylmethyl-diethyl-methylazanium (CID 3282312) is 1,4-dioxaspiro[4.5]decan-3-ylmethyl-diethyl-methylazanium.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decan-3-ylmethyl-diethyl-methylazanium?
The canonical SMILES for 1,4-dioxaspiro[4.5]decan-3-ylmethyl-diethyl-methylazanium is CC[N+](C)(CC)CC1COC2(CCCCC2)O1.
What is the InChIKey of 1,4-dioxaspiro[4.5]decan-3-ylmethyl-diethyl-methylazanium?
The InChIKey is CUVTZZGROUKFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28NO2/c1-4-15(3,5-2)11-13-12-16-14(17-13)9-7-6-8-10-14/h13H,4-12H2,1-3H3/q+1.
What are the key properties of 1,4-dioxaspiro[4.5]decan-3-ylmethyl-diethyl-methylazanium?
1,4-dioxaspiro[4.5]decan-3-ylmethyl-diethyl-methylazanium has a molecular weight of 242.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decan-3-ylmethyl-diethyl-methylazanium is sourced from PubChem (CID 3282312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).