1-benzyl-1-[[2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium

C25H38NO2+ — CID 23881760

IUPAC1-benzyl-1-[[2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
SMILESCC1=CC(C)C(C2OCC(C[N+]3(Cc4ccccc4)CCCCC3)O2)C(C)C1
InChIInChI=1S/C25H38NO2/c1-19-14-20(2)24(21(3)15-19)25-27-18-23(28-25)17-26(12-8-5-9-13-26)16-22-10-6-4-7-11-22/h4,6-7,10-11,14,20-21,23-25H,5,8-9,12-13,15-18H2,1-3H3/q+1
InChIKeyPORVWFSZEHIALM-UHFFFAOYSA-N
MW384.58 g/mol
LogP5.17
Rot. Bonds5

About 1-benzyl-1-[[2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium

1-benzyl-1-[[2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium (PubChem CID 23881760) has the molecular formula C25H38NO2+ and a molecular weight of 384.58 g/mol. Its IUPAC name is 1-benzyl-1-[[2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium.

Molecular Properties

Compound Name1-benzyl-1-[[2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
PubChem CID23881760
Molecular FormulaC25H38NO2+
Molecular Weight384.58 g/mol
Exact Mass384.29
IUPAC Name1-benzyl-1-[[2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
SMILESCC1=CC(C)C(C2OCC(C[N+]3(Cc4ccccc4)CCCCC3)O2)C(C)C1
InChIInChI=1S/C25H38NO2/c1-19-14-20(2)24(21(3)15-19)25-27-18-23(28-25)17-26(12-8-5-9-13-26)16-22-10-6-4-7-11-22/h4,6-7,10-11,14,20-21,23-25H,5,8-9,12-13,15-18H2,1-3H3/q+1
InChIKeyPORVWFSZEHIALM-UHFFFAOYSA-N
XLogP5.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.58
LogP ≤ 55.17
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The IUPAC name of 1-benzyl-1-[[2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium (CID 23881760) is 1-benzyl-1-[[2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium.
What is the SMILES notation for 1-benzyl-1-[[2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The canonical SMILES for 1-benzyl-1-[[2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium is CC1=CC(C)C(C2OCC(C[N+]3(Cc4ccccc4)CCCCC3)O2)C(C)C1.
What is the InChIKey of 1-benzyl-1-[[2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The InChIKey is PORVWFSZEHIALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38NO2/c1-19-14-20(2)24(21(3)15-19)25-27-18-23(28-25)17-26(12-8-5-9-13-26)16-22-10-6-4-7-11-22/h4,6-7,10-11,14,20-21,23-25H,5,8-9,12-13,15-18H2,1-3H3/q+1.
What are the key properties of 1-benzyl-1-[[2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
1-benzyl-1-[[2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium has a molecular weight of 384.58 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[[2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium is sourced from PubChem (CID 23881760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).