1-benzyl-1-(2,3-dimethylbutyl)-3,5,5-trimethylazepan-1-ium

C22H38N+ — CID 57099242

IUPAC1-benzyl-1-(2,3-dimethylbutyl)-3,5,5-trimethylazepan-1-ium
SMILESCC1CC(C)(C)CC[N+](Cc2ccccc2)(CC(C)C(C)C)C1
InChIInChI=1S/C22H38N/c1-18(2)20(4)16-23(17-21-10-8-7-9-11-21)13-12-22(5,6)14-19(3)15-23/h7-11,18-20H,12-17H2,1-6H3/q+1
InChIKeyAJYKZZMDFHTGKT-UHFFFAOYSA-N
MW316.55 g/mol
LogP5.75
Rot. Bonds5

About 1-benzyl-1-(2,3-dimethylbutyl)-3,5,5-trimethylazepan-1-ium

1-benzyl-1-(2,3-dimethylbutyl)-3,5,5-trimethylazepan-1-ium (PubChem CID 57099242) has the molecular formula C22H38N+ and a molecular weight of 316.55 g/mol. Its IUPAC name is 1-benzyl-1-(2,3-dimethylbutyl)-3,5,5-trimethylazepan-1-ium.

Molecular Properties

Compound Name1-benzyl-1-(2,3-dimethylbutyl)-3,5,5-trimethylazepan-1-ium
PubChem CID57099242
Molecular FormulaC22H38N+
Molecular Weight316.55 g/mol
Exact Mass316.30
IUPAC Name1-benzyl-1-(2,3-dimethylbutyl)-3,5,5-trimethylazepan-1-ium
SMILESCC1CC(C)(C)CC[N+](Cc2ccccc2)(CC(C)C(C)C)C1
InChIInChI=1S/C22H38N/c1-18(2)20(4)16-23(17-21-10-8-7-9-11-21)13-12-22(5,6)14-19(3)15-23/h7-11,18-20H,12-17H2,1-6H3/q+1
InChIKeyAJYKZZMDFHTGKT-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.55
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(2,3-dimethylbutyl)-3,5,5-trimethylazepan-1-ium?
The IUPAC name of 1-benzyl-1-(2,3-dimethylbutyl)-3,5,5-trimethylazepan-1-ium (CID 57099242) is 1-benzyl-1-(2,3-dimethylbutyl)-3,5,5-trimethylazepan-1-ium.
What is the SMILES notation for 1-benzyl-1-(2,3-dimethylbutyl)-3,5,5-trimethylazepan-1-ium?
The canonical SMILES for 1-benzyl-1-(2,3-dimethylbutyl)-3,5,5-trimethylazepan-1-ium is CC1CC(C)(C)CC[N+](Cc2ccccc2)(CC(C)C(C)C)C1.
What is the InChIKey of 1-benzyl-1-(2,3-dimethylbutyl)-3,5,5-trimethylazepan-1-ium?
The InChIKey is AJYKZZMDFHTGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N/c1-18(2)20(4)16-23(17-21-10-8-7-9-11-21)13-12-22(5,6)14-19(3)15-23/h7-11,18-20H,12-17H2,1-6H3/q+1.
What are the key properties of 1-benzyl-1-(2,3-dimethylbutyl)-3,5,5-trimethylazepan-1-ium?
1-benzyl-1-(2,3-dimethylbutyl)-3,5,5-trimethylazepan-1-ium has a molecular weight of 316.55 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2,3-dimethylbutyl)-3,5,5-trimethylazepan-1-ium is sourced from PubChem (CID 57099242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).