1,1-dibenzylazepan-1-ium

C20H26N+ — CID 21458884

IUPAC1,1-dibenzylazepan-1-ium
SMILESc1ccc(C[N+]2(Cc3ccccc3)CCCCCC2)cc1
InChIInChI=1S/C20H26N/c1-2-10-16-21(15-9-1,17-19-11-5-3-6-12-19)18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2/q+1
InChIKeyLZUCHRDYCFMEFN-UHFFFAOYSA-N
MW280.44 g/mol
LogP4.78
Rot. Bonds4

About 1,1-dibenzylazepan-1-ium

1,1-dibenzylazepan-1-ium (PubChem CID 21458884) has the molecular formula C20H26N+ and a molecular weight of 280.44 g/mol. Its IUPAC name is 1,1-dibenzylazepan-1-ium.

Molecular Properties

Compound Name1,1-dibenzylazepan-1-ium
PubChem CID21458884
Molecular FormulaC20H26N+
Molecular Weight280.44 g/mol
Exact Mass280.21
IUPAC Name1,1-dibenzylazepan-1-ium
SMILESc1ccc(C[N+]2(Cc3ccccc3)CCCCCC2)cc1
InChIInChI=1S/C20H26N/c1-2-10-16-21(15-9-1,17-19-11-5-3-6-12-19)18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2/q+1
InChIKeyLZUCHRDYCFMEFN-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 54.78
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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Related Compounds

1-benzyl-1-cyclohexylpyrrolidin-1-ium
CID 22995134
1-benzyl-1-ethylaziridin-1-ium
CID 23618154
1-benzyl-1-methylpiperidin-1-ium perchlorate
CID 71388575
1-benzyl-1-(2-butoxypropyl)piperidin-1-ium
CID 22415986
1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide
CID 159037785
1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium
CID 159400657
1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 3064785
1-[(4-bromophenyl)methyl]-1-[2-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]ethyl]piperidin-1-ium
CID 17175128
1-[(1-benzylpyrrolidin-1-ium-1-yl)methyl]benzotriazole iodide
CID 14642091
2-(1-benzylpiperidin-1-ium-1-yl)ethyl N-phenylcarbamate bromide
CID 10387341
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide
CID 159015876
1-(1-benzylpiperidin-1-ium-1-yl)-5-methyl-4-phenylhexan-3-ol bromide
CID 159864914

Frequently Asked Questions

What is the IUPAC name of 1,1-dibenzylazepan-1-ium?
The IUPAC name of 1,1-dibenzylazepan-1-ium (CID 21458884) is 1,1-dibenzylazepan-1-ium.
What is the SMILES notation for 1,1-dibenzylazepan-1-ium?
The canonical SMILES for 1,1-dibenzylazepan-1-ium is c1ccc(C[N+]2(Cc3ccccc3)CCCCCC2)cc1.
What is the InChIKey of 1,1-dibenzylazepan-1-ium?
The InChIKey is LZUCHRDYCFMEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N/c1-2-10-16-21(15-9-1,17-19-11-5-3-6-12-19)18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2/q+1.
What are the key properties of 1,1-dibenzylazepan-1-ium?
1,1-dibenzylazepan-1-ium has a molecular weight of 280.44 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibenzylazepan-1-ium is sourced from PubChem (CID 21458884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).