1-[[(2R,4R)-2-[(1S)-cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidin-1-ium

C16H28NO2+ — CID 99736881

IUPAC1-[[(2R,4R)-2-[(1S)-cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidin-1-ium
SMILESC[N+]1(C[C@@H]2CO[C@@H]([C@@H]3CC=CCC3)O2)CCCCC1
InChIInChI=1S/C16H28NO2/c1-17(10-6-3-7-11-17)12-15-13-18-16(19-15)14-8-4-2-5-9-14/h2,4,14-16H,3,5-13H2,1H3/q+1/t14-,15-,16-/m1/s1
InChIKeyNEBXMGQNBFPSNC-BZUAXINKSA-N
MW266.40 g/mol
LogP2.71
Rot. Bonds3

About 1-[[(2R,4R)-2-[(1S)-cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidin-1-ium

1-[[(2R,4R)-2-[(1S)-cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidin-1-ium (PubChem CID 99736881) has the molecular formula C16H28NO2+ and a molecular weight of 266.40 g/mol. Its IUPAC name is 1-[[(2R,4R)-2-[(1S)-cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidin-1-ium.

Molecular Properties

Compound Name1-[[(2R,4R)-2-[(1S)-cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidin-1-ium
PubChem CID99736881
Molecular FormulaC16H28NO2+
Molecular Weight266.40 g/mol
Exact Mass266.21
IUPAC Name1-[[(2R,4R)-2-[(1S)-cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidin-1-ium
SMILESC[N+]1(C[C@@H]2CO[C@@H]([C@@H]3CC=CCC3)O2)CCCCC1
InChIInChI=1S/C16H28NO2/c1-17(10-6-3-7-11-17)12-15-13-18-16(19-15)14-8-4-2-5-9-14/h2,4,14-16H,3,5-13H2,1H3/q+1/t14-,15-,16-/m1/s1
InChIKeyNEBXMGQNBFPSNC-BZUAXINKSA-N
XLogP2.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[(2R,4R)-2-[(1S)-cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

4-(2-chloroethoxymethyl)-2-cyclohex-3-en-1-yl-1,3-dioxolane
CID 15716614
4-[[(2S,4S)-2-[(1S)-cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]morpholin-4-ium
CID 7106458
1-methyl-1-[[2-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 3746963
1-methyl-1-[[(2S,4R)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 909088
4-(chloromethyl)-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolane
CID 13435636
(2-cyclopropyl-1,3-dioxolan-4-yl)methanol
CID 115094726
4-cyclopentylcyclohexene
CID 524571
4-methyl-4-[[5-[(4-methylmorpholin-4-ium-4-yl)methyl]-1,4-dioxan-2-yl]methyl]morpholin-4-ium diiodide
CID 21236631
5-butan-2-yl-2-cyclohex-3-en-1-yl-5-methyl-1,3-dioxane
CID 19803377
1-methyl-1-[[(2R,4S)-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 751995
(2S,6R)-2-[(1R)-cyclohex-3-en-1-yl]-4,4,6-trimethyl-1,3-dioxane
CID 6555000
2-cyclohex-3-en-1-yloxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 159773802

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4R)-2-[(1S)-cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidin-1-ium?
The IUPAC name of 1-[[(2R,4R)-2-[(1S)-cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidin-1-ium (CID 99736881) is 1-[[(2R,4R)-2-[(1S)-cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidin-1-ium.
What is the SMILES notation for 1-[[(2R,4R)-2-[(1S)-cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidin-1-ium?
The canonical SMILES for 1-[[(2R,4R)-2-[(1S)-cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidin-1-ium is C[N+]1(C[C@@H]2CO[C@@H]([C@@H]3CC=CCC3)O2)CCCCC1.
What is the InChIKey of 1-[[(2R,4R)-2-[(1S)-cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidin-1-ium?
The InChIKey is NEBXMGQNBFPSNC-BZUAXINKSA-N. The full InChI is InChI=1S/C16H28NO2/c1-17(10-6-3-7-11-17)12-15-13-18-16(19-15)14-8-4-2-5-9-14/h2,4,14-16H,3,5-13H2,1H3/q+1/t14-,15-,16-/m1/s1.
What are the key properties of 1-[[(2R,4R)-2-[(1S)-cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidin-1-ium?
1-[[(2R,4R)-2-[(1S)-cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidin-1-ium has a molecular weight of 266.40 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4R)-2-[(1S)-cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]-1-methylpiperidin-1-ium is sourced from PubChem (CID 99736881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).