4-[(6S,10R)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium

C18H34N2O+2 — CID 7074824

IUPAC4-[(6S,10R)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium
SMILESCC[C@]1(C)C[C@]2(CCC[NH+](CC#CC[NH+](C)C)C2)CCO1
InChIInChI=1S/C18H32N2O/c1-5-17(2)15-18(10-14-21-17)9-8-13-20(16-18)12-7-6-11-19(3)4/h5,8-16H2,1-4H3/p+2/t17-,18+/m1/s1
InChIKeyYSTCJAQWGIWABF-MSOLQXFVSA-P
MW294.48 g/mol
LogP-0.22
Rot. Bonds3

About 4-[(6S,10R)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium

4-[(6S,10R)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium (PubChem CID 7074824) has the molecular formula C18H34N2O+2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 4-[(6S,10R)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium.

Molecular Properties

Compound Name4-[(6S,10R)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium
PubChem CID7074824
Molecular FormulaC18H34N2O+2
Molecular Weight294.48 g/mol
Exact Mass294.27
IUPAC Name4-[(6S,10R)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium
SMILESCC[C@]1(C)C[C@]2(CCC[NH+](CC#CC[NH+](C)C)C2)CCO1
InChIInChI=1S/C18H32N2O/c1-5-17(2)15-18(10-14-21-17)9-8-13-20(16-18)12-7-6-11-19(3)4/h5,8-16H2,1-4H3/p+2/t17-,18+/m1/s1
InChIKeyYSTCJAQWGIWABF-MSOLQXFVSA-P
XLogP-0.22
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[(6S,10R)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

9-Oxa-2-azaspiro[5.5]undecane, 8,8-dimethyl-
CID 546176
4-(10,10-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl)-N,N-dimethylbut-2-yn-1-amine
CID 3143028
8-Ethyl-8-methyl-2-(prop-2-YN-1-YL)-9-oxa-2-azaspiro[5.5]undecane
CID 4421089
4-(10,10-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl)-N,N-dimethylbut-2-yn-1-amine;dihydrochloride
CID 45155927
8,8-dimethyl-9-Oxa-2-azaspiro[5.5]undecane hydrochloride
CID 121224331
3-Methyl-3-(oxan-2-ylmethyl)piperidine
CID 20659821
4-Cyclohexyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine
CID 23388597
4-[3-[4-(2,2-Dimethylbutyl)oxan-2-yl]-2,2-dimethylpropyl]piperidine
CID 126547259
Ethane;3-ethyl-2-oxa-9-azaspiro[5.5]undecane
CID 156636987
3-(3,3-Dimethylbutyl)-2-oxa-9-azaspiro[5.5]undecane
CID 159279772
3-Tert-butyl-5-[5-(6-tert-butyloxan-2-yl)-2,5-dimethylhexan-2-yl]piperidine
CID 166904825
4-[1-(6-Tert-butyloxan-2-yl)-2-methylpropan-2-yl]piperidine
CID 167157966

Frequently Asked Questions

What is the IUPAC name of 4-[(6S,10R)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium?
The IUPAC name of 4-[(6S,10R)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium (CID 7074824) is 4-[(6S,10R)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium.
What is the SMILES notation for 4-[(6S,10R)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium?
The canonical SMILES for 4-[(6S,10R)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium is CC[C@]1(C)C[C@]2(CCC[NH+](CC#CC[NH+](C)C)C2)CCO1.
What is the InChIKey of 4-[(6S,10R)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium?
The InChIKey is YSTCJAQWGIWABF-MSOLQXFVSA-P. The full InChI is InChI=1S/C18H32N2O/c1-5-17(2)15-18(10-14-21-17)9-8-13-20(16-18)12-7-6-11-19(3)4/h5,8-16H2,1-4H3/p+2/t17-,18+/m1/s1.
What are the key properties of 4-[(6S,10R)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium?
4-[(6S,10R)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium has a molecular weight of 294.48 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S,10R)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium is sourced from PubChem (CID 7074824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).