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

C18H34N2O+2 — CID 7074822

IUPAC4-[(6R,10S)-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+/m0/s1
InChIKeyYSTCJAQWGIWABF-ZWKOTPCHSA-P
MW294.48 g/mol
LogP-0.22
Rot. Bonds3

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

4-[(6R,10S)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium (PubChem CID 7074822) has the molecular formula C18H34N2O+2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 4-[(6R,10S)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium.

Molecular Properties

Compound Name4-[(6R,10S)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium
PubChem CID7074822
Molecular FormulaC18H34N2O+2
Molecular Weight294.48 g/mol
Exact Mass294.27
IUPAC Name4-[(6R,10S)-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+/m0/s1
InChIKeyYSTCJAQWGIWABF-ZWKOTPCHSA-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-[(6R,10S)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium with MolForge

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Related Compounds

4-[(6S,10R)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium
CID 7074824
(6R,10S)-10-ethyl-10-methyl-2-prop-2-ynyl-9-oxa-2-azaspiro[5.5]undecane
CID 94798251
2-[(6R,10S)-10-ethyl-10-methyl-9-oxa-2-azaspiro[5.5]undecan-2-yl]-1,1-diphenylethanol
CID 7302177
ethyl 2-[(6S,10R)-10-ethyl-10-methyl-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetate
CID 7241657
2-ethyl-2-methyl-4-prop-2-enyloxan-4-ol
CID 79734892
4-(difluoromethyl)-2-ethyl-2-methyloxan-4-amine
CID 80605848
1,7-diethyl-7-methyl-8-oxa-2-azaspiro[4.5]decan-3-one
CID 66106138
2-ethyl-2-methyl-4-(2-methylpentyl)oxan-4-ol
CID 65149594
2-ethyl-4-methoxy-2-methyloxane-4-carboxylic acid
CID 116769407
4-(aminomethyl)-2-ethyl-2-methyl-N-prop-2-ynyloxan-4-amine
CID 65381384
4-[(2-chloro-3-fluorophenyl)methyl]-2-ethyl-2-methyloxan-4-ol
CID 112653071
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyl-2-methyloxan-4-yl]methanamine
CID 107453908

Frequently Asked Questions

What is the IUPAC name of 4-[(6R,10S)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium?
The IUPAC name of 4-[(6R,10S)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium (CID 7074822) is 4-[(6R,10S)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium.
What is the SMILES notation for 4-[(6R,10S)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium?
The canonical SMILES for 4-[(6R,10S)-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-[(6R,10S)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium?
The InChIKey is YSTCJAQWGIWABF-ZWKOTPCHSA-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+/m0/s1.
What are the key properties of 4-[(6R,10S)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium?
4-[(6R,10S)-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-[(6R,10S)-10-ethyl-10-methyl-9-oxa-2-azoniaspiro[5.5]undecan-2-yl]but-2-ynyl-dimethylazanium is sourced from PubChem (CID 7074822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).