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

C24H40NO2+ — CID 5101318

IUPAC1-benzyl-1-[[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
SMILESCC(CC1OCC(C[N+]2(Cc3ccccc3)CCCCC2)O1)CC(C)(C)C
InChIInChI=1S/C24H40NO2/c1-20(16-24(2,3)4)15-23-26-19-22(27-23)18-25(13-9-6-10-14-25)17-21-11-7-5-8-12-21/h5,7-8,11-12,20,22-23H,6,9-10,13-19H2,1-4H3/q+1
InChIKeyORHCJMDTXKANRH-UHFFFAOYSA-N
MW374.59 g/mol
LogP5.39
Rot. Bonds7

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

1-benzyl-1-[[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium (PubChem CID 5101318) has the molecular formula C24H40NO2+ and a molecular weight of 374.59 g/mol. Its IUPAC name is 1-benzyl-1-[[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium.

Molecular Properties

Compound Name1-benzyl-1-[[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
PubChem CID5101318
Molecular FormulaC24H40NO2+
Molecular Weight374.59 g/mol
Exact Mass374.31
IUPAC Name1-benzyl-1-[[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
SMILESCC(CC1OCC(C[N+]2(Cc3ccccc3)CCCCC2)O1)CC(C)(C)C
InChIInChI=1S/C24H40NO2/c1-20(16-24(2,3)4)15-23-26-19-22(27-23)18-25(13-9-6-10-14-25)17-21-11-7-5-8-12-21/h5,7-8,11-12,20,22-23H,6,9-10,13-19H2,1-4H3/q+1
InChIKeyORHCJMDTXKANRH-UHFFFAOYSA-N
XLogP5.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 55.39
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-benzyl-1-[[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The IUPAC name of 1-benzyl-1-[[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium (CID 5101318) is 1-benzyl-1-[[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium.
What is the SMILES notation for 1-benzyl-1-[[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The canonical SMILES for 1-benzyl-1-[[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium is CC(CC1OCC(C[N+]2(Cc3ccccc3)CCCCC2)O1)CC(C)(C)C.
What is the InChIKey of 1-benzyl-1-[[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The InChIKey is ORHCJMDTXKANRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40NO2/c1-20(16-24(2,3)4)15-23-26-19-22(27-23)18-25(13-9-6-10-14-25)17-21-11-7-5-8-12-21/h5,7-8,11-12,20,22-23H,6,9-10,13-19H2,1-4H3/q+1.
What are the key properties of 1-benzyl-1-[[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
1-benzyl-1-[[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium has a molecular weight of 374.59 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium is sourced from PubChem (CID 5101318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).