[1-(azepan-1-ium-1-yl)cyclohexyl]methylazanium

C13H28N2+2 — CID 9161373

IUPAC[1-(azepan-1-ium-1-yl)cyclohexyl]methylazanium
SMILES[NH3+]CC1([NH+]2CCCCCC2)CCCCC1
InChIInChI=1S/C13H26N2/c14-12-13(8-4-3-5-9-13)15-10-6-1-2-7-11-15/h1-12,14H2/p+2
InChIKeyZZAIMEBDRZFIHM-UHFFFAOYSA-P
MW212.38 g/mol
LogP0.39
Rot. Bonds2

About [1-(azepan-1-ium-1-yl)cyclohexyl]methylazanium

[1-(azepan-1-ium-1-yl)cyclohexyl]methylazanium (PubChem CID 9161373) has the molecular formula C13H28N2+2 and a molecular weight of 212.38 g/mol. Its IUPAC name is [1-(azepan-1-ium-1-yl)cyclohexyl]methylazanium.

Molecular Properties

Compound Name[1-(azepan-1-ium-1-yl)cyclohexyl]methylazanium
PubChem CID9161373
Molecular FormulaC13H28N2+2
Molecular Weight212.38 g/mol
Exact Mass212.22
IUPAC Name[1-(azepan-1-ium-1-yl)cyclohexyl]methylazanium
SMILES[NH3+]CC1([NH+]2CCCCCC2)CCCCC1
InChIInChI=1S/C13H26N2/c14-12-13(8-4-3-5-9-13)15-10-6-1-2-7-11-15/h1-12,14H2/p+2
InChIKeyZZAIMEBDRZFIHM-UHFFFAOYSA-P
XLogP0.39
TPSA32.08 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-ium-1-yl)cyclohexyl]methylazanium?
The IUPAC name of [1-(azepan-1-ium-1-yl)cyclohexyl]methylazanium (CID 9161373) is [1-(azepan-1-ium-1-yl)cyclohexyl]methylazanium.
What is the SMILES notation for [1-(azepan-1-ium-1-yl)cyclohexyl]methylazanium?
The canonical SMILES for [1-(azepan-1-ium-1-yl)cyclohexyl]methylazanium is [NH3+]CC1([NH+]2CCCCCC2)CCCCC1.
What is the InChIKey of [1-(azepan-1-ium-1-yl)cyclohexyl]methylazanium?
The InChIKey is ZZAIMEBDRZFIHM-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H26N2/c14-12-13(8-4-3-5-9-13)15-10-6-1-2-7-11-15/h1-12,14H2/p+2.
What are the key properties of [1-(azepan-1-ium-1-yl)cyclohexyl]methylazanium?
[1-(azepan-1-ium-1-yl)cyclohexyl]methylazanium has a molecular weight of 212.38 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-ium-1-yl)cyclohexyl]methylazanium is sourced from PubChem (CID 9161373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).