2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium

C21H25NO3 — CID 145453284

IUPAC2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium
SMILESC[N+]1([O-])CCCCC1[C@H]1COC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C21H25NO3/c1-22(23)15-9-8-14-19(22)20-16-24-21(25-20,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-7,10-13,19-20H,8-9,14-16H2,1H3/t19?,20-,22?/m1/s1
InChIKeyQBYZAYIDDMUFDF-SNCIUUNGSA-N
MW339.44 g/mol
LogP3.80
Rot. Bonds3

About 2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium

2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium (PubChem CID 145453284) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium.

Molecular Properties

Compound Name2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium
PubChem CID145453284
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium
SMILESC[N+]1([O-])CCCCC1[C@H]1COC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C21H25NO3/c1-22(23)15-9-8-14-19(22)20-16-24-21(25-20,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-7,10-13,19-20H,8-9,14-16H2,1H3/t19?,20-,22?/m1/s1
InChIKeyQBYZAYIDDMUFDF-SNCIUUNGSA-N
XLogP3.80
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2-diphenyl-1,3-dioxolan-4-yl)piperidin-1-yl]-N,N-diethylethanamine
CID 122236798
4-ethyl-2,2-diphenyl-1,3-dioxolane
CID 123665979
4-bromo-2,2-diphenyl-1,3-dioxolane
CID 175223631
2-(diethylamino)-1-[2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidin-1-yl]ethanone
CID 145453191
2-(2-phenyl-2-thiophen-2-yl-1,3-dioxolan-4-yl)piperidine
CID 25079413
1-(2,2-diphenyl-1,3-dioxolan-4-yl)piperidine;hydrochloride
CID 157418968
[(1S)-1-(2,2-diphenyl-1,3-dioxolan-4-yl)ethyl]-trimethylazanium
CID 45266333
[(1S)-1-(2,2-diphenyl-1,3-dioxolan-4-yl)ethyl]-trimethylazanium iodide
CID 45266332
(R)-[(3aR,9aR)-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-2-yl]-phenylmethanol
CID 129360239
phenyl-(2-phenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-2-yl)methanol
CID 56690735
(4R)-4-[(1R)-1-fluoroprop-2-enyl]-2,2-diphenyl-1,3-dioxolane
CID 139148658
(1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane
CID 101105707

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium?
The IUPAC name of 2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium (CID 145453284) is 2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium.
What is the SMILES notation for 2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium?
The canonical SMILES for 2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium is C[N+]1([O-])CCCCC1[C@H]1COC(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of 2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium?
The InChIKey is QBYZAYIDDMUFDF-SNCIUUNGSA-N. The full InChI is InChI=1S/C21H25NO3/c1-22(23)15-9-8-14-19(22)20-16-24-21(25-20,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-7,10-13,19-20H,8-9,14-16H2,1H3/t19?,20-,22?/m1/s1.
What are the key properties of 2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium?
2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium has a molecular weight of 339.44 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium is sourced from PubChem (CID 145453284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).