4-methyl-4-spiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nonane]-2'-ylmorpholin-4-ium;hydroiodide

C16H29INO3+ — CID 126960723

IUPAC4-methyl-4-spiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nonane]-2'-ylmorpholin-4-ium;hydroiodide
SMILESC[N+]1(C2CCC3CCCC2C32OCCO2)CCOCC1.I
InChIInChI=1S/C16H28NO3.HI/c1-17(7-9-18-10-8-17)15-6-5-13-3-2-4-14(15)16(13)19-11-12-20-16;/h13-15H,2-12H2,1H3;1H/q+1;
InChIKeyLLUGIBVBHNWFSI-UHFFFAOYSA-N
MW410.32 g/mol
LogP2.40
Rot. Bonds1

About 4-methyl-4-spiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nonane]-2'-ylmorpholin-4-ium;hydroiodide

4-methyl-4-spiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nonane]-2'-ylmorpholin-4-ium;hydroiodide (PubChem CID 126960723) has the molecular formula C16H29INO3+ and a molecular weight of 410.32 g/mol. Its IUPAC name is 4-methyl-4-spiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nonane]-2'-ylmorpholin-4-ium;hydroiodide.

Molecular Properties

Compound Name4-methyl-4-spiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nonane]-2'-ylmorpholin-4-ium;hydroiodide
PubChem CID126960723
Molecular FormulaC16H29INO3+
Molecular Weight410.32 g/mol
Exact Mass410.12
IUPAC Name4-methyl-4-spiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nonane]-2'-ylmorpholin-4-ium;hydroiodide
SMILESC[N+]1(C2CCC3CCCC2C32OCCO2)CCOCC1.I
InChIInChI=1S/C16H28NO3.HI/c1-17(7-9-18-10-8-17)15-6-5-13-3-2-4-14(15)16(13)19-11-12-20-16;/h13-15H,2-12H2,1H3;1H/q+1;
InChIKeyLLUGIBVBHNWFSI-UHFFFAOYSA-N
XLogP2.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dicyclohexyl-1,3-dioxolane
CID 102096003
(3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-3,16-bis(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol diiodide
CID 71459365
CID 134859791
CID 134859791
[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-16-(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-dimethyl-phenylazanium diiodide
CID 71457493
2-tert-butyl-2-cyclohexyloxolane
CID 177073539
4-(cyclopentylmethyl)-4-methylmorpholin-4-ium
CID 20666194
4,4-dimethylmorpholin-4-ium bromide
CID 15549249
bis(4,4-dimethylmorpholin-4-ium);sulfide
CID 67788845
4-cyclohexyl-4-methyloxane
CID 58667675
4-[2-[[(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methoxy]ethyl]-4-methylmorpholin-4-ium
CID 129425858
(2R)-2-cyclohexyl-2-methyloxirane
CID 101039402
9,9-dimethyl-3-oxabicyclo[3.3.1]nonane
CID 159685606

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-spiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nonane]-2'-ylmorpholin-4-ium;hydroiodide?
The IUPAC name of 4-methyl-4-spiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nonane]-2'-ylmorpholin-4-ium;hydroiodide (CID 126960723) is 4-methyl-4-spiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nonane]-2'-ylmorpholin-4-ium;hydroiodide.
What is the SMILES notation for 4-methyl-4-spiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nonane]-2'-ylmorpholin-4-ium;hydroiodide?
The canonical SMILES for 4-methyl-4-spiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nonane]-2'-ylmorpholin-4-ium;hydroiodide is C[N+]1(C2CCC3CCCC2C32OCCO2)CCOCC1.I.
What is the InChIKey of 4-methyl-4-spiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nonane]-2'-ylmorpholin-4-ium;hydroiodide?
The InChIKey is LLUGIBVBHNWFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28NO3.HI/c1-17(7-9-18-10-8-17)15-6-5-13-3-2-4-14(15)16(13)19-11-12-20-16;/h13-15H,2-12H2,1H3;1H/q+1;.
What are the key properties of 4-methyl-4-spiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nonane]-2'-ylmorpholin-4-ium;hydroiodide?
4-methyl-4-spiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nonane]-2'-ylmorpholin-4-ium;hydroiodide has a molecular weight of 410.32 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-spiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nonane]-2'-ylmorpholin-4-ium;hydroiodide is sourced from PubChem (CID 126960723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).