2-prop-2-ynyl-2-azoniaspiro[5.5]undecane chloride

C13H22ClN — CID 44655015

IUPAC2-prop-2-ynyl-2-azoniaspiro[5.5]undecane chloride
SMILESC#CC[NH+]1CCCC2(CCCCC2)C1.[Cl-]
InChIInChI=1S/C13H21N.ClH/c1-2-10-14-11-6-9-13(12-14)7-4-3-5-8-13;/h1H,3-12H2;1H
InChIKeyNIMIJXBUIQUXCG-UHFFFAOYSA-N
MW227.78 g/mol
LogP-1.75
Rot. Bonds1

About 2-prop-2-ynyl-2-azoniaspiro[5.5]undecane chloride

2-prop-2-ynyl-2-azoniaspiro[5.5]undecane chloride (PubChem CID 44655015) has the molecular formula C13H22ClN and a molecular weight of 227.78 g/mol. Its IUPAC name is 2-prop-2-ynyl-2-azoniaspiro[5.5]undecane chloride.

Molecular Properties

Compound Name2-prop-2-ynyl-2-azoniaspiro[5.5]undecane chloride
PubChem CID44655015
Molecular FormulaC13H22ClN
Molecular Weight227.78 g/mol
Exact Mass227.14
IUPAC Name2-prop-2-ynyl-2-azoniaspiro[5.5]undecane chloride
SMILESC#CC[NH+]1CCCC2(CCCCC2)C1.[Cl-]
InChIInChI=1S/C13H21N.ClH/c1-2-10-14-11-6-9-13(12-14)7-4-3-5-8-13;/h1H,3-12H2;1H
InChIKeyNIMIJXBUIQUXCG-UHFFFAOYSA-N
XLogP-1.75
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.78
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methanidyl-2-azoniaspiro[4.4]nonane
CID 166016884
6,7-dimethoxy-2-prop-2-ynylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]
CID 3956257
spiro[2.7]decane
CID 12657449
1-prop-2-ynylcyclododecan-1-ol
CID 134093446
spiro[4.4]nonane
CID 90780660
1-(1-methylcyclohexyl)but-3-yn-1-amine
CID 106829766
dispiro[2.1.45.23]undecane
CID 123654868
spiro[2.6]nonane;hydrochloride
CID 141316852
8-pent-4-ynylspiro[4.5]decan-8-ol
CID 114819580
dispiro[5.1.78.26]heptadecane;isocyanic acid
CID 87872194
3-(2,2-dimethylpropyl)spiro[5.5]undecane
CID 140695301
dispiro[2.2.46.23]dodecane
CID 123747481

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynyl-2-azoniaspiro[5.5]undecane chloride?
The IUPAC name of 2-prop-2-ynyl-2-azoniaspiro[5.5]undecane chloride (CID 44655015) is 2-prop-2-ynyl-2-azoniaspiro[5.5]undecane chloride.
What is the SMILES notation for 2-prop-2-ynyl-2-azoniaspiro[5.5]undecane chloride?
The canonical SMILES for 2-prop-2-ynyl-2-azoniaspiro[5.5]undecane chloride is C#CC[NH+]1CCCC2(CCCCC2)C1.[Cl-].
What is the InChIKey of 2-prop-2-ynyl-2-azoniaspiro[5.5]undecane chloride?
The InChIKey is NIMIJXBUIQUXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N.ClH/c1-2-10-14-11-6-9-13(12-14)7-4-3-5-8-13;/h1H,3-12H2;1H.
What are the key properties of 2-prop-2-ynyl-2-azoniaspiro[5.5]undecane chloride?
2-prop-2-ynyl-2-azoniaspiro[5.5]undecane chloride has a molecular weight of 227.78 g/mol, XLogP of -1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynyl-2-azoniaspiro[5.5]undecane chloride is sourced from PubChem (CID 44655015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).