1,1-di(propan-2-yl)azocan-1-ium

C13H28N+ — CID 155614448

IUPAC1,1-di(propan-2-yl)azocan-1-ium
SMILESCC(C)[N+]1(C(C)C)CCCCCCC1
InChIInChI=1S/C13H28N/c1-12(2)14(13(3)4)10-8-6-5-7-9-11-14/h12-13H,5-11H2,1-4H3/q+1
InChIKeyZPKUFCFVQURVPA-UHFFFAOYSA-N
MW198.37 g/mol
LogP3.58
Rot. Bonds2

About 1,1-di(propan-2-yl)azocan-1-ium

1,1-di(propan-2-yl)azocan-1-ium (PubChem CID 155614448) has the molecular formula C13H28N+ and a molecular weight of 198.37 g/mol. Its IUPAC name is 1,1-di(propan-2-yl)azocan-1-ium.

Molecular Properties

Compound Name1,1-di(propan-2-yl)azocan-1-ium
PubChem CID155614448
Molecular FormulaC13H28N+
Molecular Weight198.37 g/mol
Exact Mass198.22
IUPAC Name1,1-di(propan-2-yl)azocan-1-ium
SMILESCC(C)[N+]1(C(C)C)CCCCCCC1
InChIInChI=1S/C13H28N/c1-12(2)14(13(3)4)10-8-6-5-7-9-11-14/h12-13H,5-11H2,1-4H3/q+1
InChIKeyZPKUFCFVQURVPA-UHFFFAOYSA-N
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1,1-di(propan-2-yl)azocan-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-1-propan-2-ylpiperidin-1-ium iodide
CID 71414630
1-(1-iodooctadecyl)-1-propan-2-ylpyrrolidin-1-ium
CID 69386946
cyclopropane;bis(1,1-dimethylpiperidin-1-ium)
CID 67708683
1,1,8,8-tetramethyl-1,8-diazoniacyclotetradecane
CID 158814736
1,1-dimethyl-azoniacycloundecane iodide
CID 121010935
1-butan-2-yl-1-ethylpiperidin-1-ium
CID 68754920
1-(2,2-dimethylpropyl)-1-propan-2-ylpyrrolidin-1-ium
CID 131972497
cyclobutane;ethane;methane;bis(2-methylpropane)
CID 159966273
1,1-di(propan-2-yl)piperidin-1-ium-2-one chloride
CID 68825853
1,1-dimethylpiperidin-1-ium;ethane;uranium
CID 171513680
1-(ethoxymethyl)-1-propan-2-ylpyrrolidin-1-ium
CID 23116081
1-(1-ethoxyethyl)-1-methylpiperidin-1-ium
CID 66652739

Frequently Asked Questions

What is the IUPAC name of 1,1-di(propan-2-yl)azocan-1-ium?
The IUPAC name of 1,1-di(propan-2-yl)azocan-1-ium (CID 155614448) is 1,1-di(propan-2-yl)azocan-1-ium.
What is the SMILES notation for 1,1-di(propan-2-yl)azocan-1-ium?
The canonical SMILES for 1,1-di(propan-2-yl)azocan-1-ium is CC(C)[N+]1(C(C)C)CCCCCCC1.
What is the InChIKey of 1,1-di(propan-2-yl)azocan-1-ium?
The InChIKey is ZPKUFCFVQURVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N/c1-12(2)14(13(3)4)10-8-6-5-7-9-11-14/h12-13H,5-11H2,1-4H3/q+1.
What are the key properties of 1,1-di(propan-2-yl)azocan-1-ium?
1,1-di(propan-2-yl)azocan-1-ium has a molecular weight of 198.37 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(propan-2-yl)azocan-1-ium is sourced from PubChem (CID 155614448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).