1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium

C22H34NO2+ — CID 4613

IUPAC1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium
SMILESC[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1
InChIInChI=1S/C22H34NO2/c1-23(15-9-4-10-16-23)17-21-18-24-22(25-21,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2,5-6,11-12,20-21H,3-4,7-10,13-18H2,1H3/q+1
InChIKeyAXWZZEWIGNYBGA-UHFFFAOYSA-N
MW344.52 g/mol
LogP4.47
Rot. Bonds4

About 1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium

1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium (PubChem CID 4613) has the molecular formula C22H34NO2+ and a molecular weight of 344.52 g/mol. Its IUPAC name is 1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium.

Molecular Properties

Compound Name1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium
PubChem CID4613
Molecular FormulaC22H34NO2+
Molecular Weight344.52 g/mol
Exact Mass344.26
IUPAC Name1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium
SMILESC[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1
InChIInChI=1S/C22H34NO2/c1-23(15-9-4-10-16-23)17-21-18-24-22(25-21,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2,5-6,11-12,20-21H,3-4,7-10,13-18H2,1H3/q+1
InChIKeyAXWZZEWIGNYBGA-UHFFFAOYSA-N
XLogP4.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium?
The IUPAC name of 1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium (CID 4613) is 1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium.
What is the SMILES notation for 1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium?
The canonical SMILES for 1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium is C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1.
What is the InChIKey of 1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium?
The InChIKey is AXWZZEWIGNYBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34NO2/c1-23(15-9-4-10-16-23)17-21-18-24-22(25-21,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2,5-6,11-12,20-21H,3-4,7-10,13-18H2,1H3/q+1.
What are the key properties of 1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium?
1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium has a molecular weight of 344.52 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl)methyl]-1-methylpiperidin-1-ium is sourced from PubChem (CID 4613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).