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

C21H26ClNO3 — CID 145453232

IUPAC2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium;hydrochloride
SMILESC[N+]1([O-])CCCCC1[C@@H]1COC(c2ccccc2)(c2ccccc2)O1.Cl
InChIInChI=1S/C21H25NO3.ClH/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;1H/t19?,20-,22?;/m0./s1
InChIKeyVWQRIUNFSCMDPQ-LADVQKINSA-N
MW375.90 g/mol
LogP4.22
Rot. Bonds3

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

2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium;hydrochloride (PubChem CID 145453232) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is 2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium;hydrochloride.

Molecular Properties

Compound Name2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium;hydrochloride
PubChem CID145453232
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Name2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium;hydrochloride
SMILESC[N+]1([O-])CCCCC1[C@@H]1COC(c2ccccc2)(c2ccccc2)O1.Cl
InChIInChI=1S/C21H25NO3.ClH/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;1H/t19?,20-,22?;/m0./s1
InChIKeyVWQRIUNFSCMDPQ-LADVQKINSA-N
XLogP4.22
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium;hydrochloride?
The IUPAC name of 2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium;hydrochloride (CID 145453232) is 2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium;hydrochloride.
What is the SMILES notation for 2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium;hydrochloride?
The canonical SMILES for 2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium;hydrochloride is C[N+]1([O-])CCCCC1[C@@H]1COC(c2ccccc2)(c2ccccc2)O1.Cl.
What is the InChIKey of 2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium;hydrochloride?
The InChIKey is VWQRIUNFSCMDPQ-LADVQKINSA-N. The full InChI is InChI=1S/C21H25NO3.ClH/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;1H/t19?,20-,22?;/m0./s1.
What are the key properties of 2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium;hydrochloride?
2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium;hydrochloride has a molecular weight of 375.90 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methyl-1-oxidopiperidin-1-ium;hydrochloride is sourced from PubChem (CID 145453232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).