1-tert-butyl-1-methylazepan-1-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;carbanide;methane

C36H87N3 — CID 159360333

IUPAC1-tert-butyl-1-methylazepan-1-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;carbanide;methane
SMILESC.C.C.CC(C)(C)[N+]1(C)CCCC1.CC(C)(C)[N+]1(C)CCCCC1.CC(C)(C)[N+]1(C)CCCCCC1.[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C11H24N.C10H22N.C9H20N.3CH4.3CH3/c1-11(2,3)12(4)9-7-5-6-8-10-12;1-10(2,3)11(4)8-6-5-7-9-11;1-9(2,3)10(4)7-5-6-8-10;;;;;;/h5-10H2,1-4H3;5-9H2,1-4H3;5-8H2,1-4H3;3*1H4;3*1H3/q3*+1;;;;3*-1
InChIKeyVIGQXKNKUOHTRD-UHFFFAOYSA-N
MW562.11 g/mol
LogP10.51
Rot. Bonds

About 1-tert-butyl-1-methylazepan-1-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;carbanide;methane

1-tert-butyl-1-methylazepan-1-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;carbanide;methane (PubChem CID 159360333) has the molecular formula C36H87N3 and a molecular weight of 562.11 g/mol. Its IUPAC name is 1-tert-butyl-1-methylazepan-1-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;carbanide;methane.

Molecular Properties

Compound Name1-tert-butyl-1-methylazepan-1-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;carbanide;methane
PubChem CID159360333
Molecular FormulaC36H87N3
Molecular Weight562.11 g/mol
Exact Mass561.69
IUPAC Name1-tert-butyl-1-methylazepan-1-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;carbanide;methane
SMILESC.C.C.CC(C)(C)[N+]1(C)CCCC1.CC(C)(C)[N+]1(C)CCCCC1.CC(C)(C)[N+]1(C)CCCCCC1.[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C11H24N.C10H22N.C9H20N.3CH4.3CH3/c1-11(2,3)12(4)9-7-5-6-8-10-12;1-10(2,3)11(4)8-6-5-7-9-11;1-9(2,3)10(4)7-5-6-8-10;;;;;;/h5-10H2,1-4H3;5-9H2,1-4H3;5-8H2,1-4H3;3*1H4;3*1H3/q3*+1;;;;3*-1
InChIKeyVIGQXKNKUOHTRD-UHFFFAOYSA-N
XLogP10.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.11
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-1-methylazepan-1-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;carbanide;methane 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

8-Tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane
CID 57910905
3-Tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 57910922
N-[2-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethyl]-N,2-dimethylpropan-2-amine
CID 58317801
N-[2-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethyl]-N,2-dimethylpropan-2-amine
CID 58317819
3-Tert-butyl-8-propyl-3,8-diazabicyclo[3.2.1]octane
CID 58584513
3,8-Ditert-butyl-3,8-diazabicyclo[3.2.1]octane
CID 58721687
8-Tert-butyl-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 59568691
(1R,5S)-8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane
CID 90440153
(1S,5R)-3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 118531429
3-Tert-butyl-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 122599468
3-Tert-butyl-8-ethyl-3,8-diazabicyclo[3.2.1]octane
CID 129128633
8-Tert-butyl-3-ethyl-3,8-diazabicyclo[3.2.1]octane
CID 129129466

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-methylazepan-1-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;carbanide;methane?
The IUPAC name of 1-tert-butyl-1-methylazepan-1-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;carbanide;methane (CID 159360333) is 1-tert-butyl-1-methylazepan-1-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;carbanide;methane.
What is the SMILES notation for 1-tert-butyl-1-methylazepan-1-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;carbanide;methane?
The canonical SMILES for 1-tert-butyl-1-methylazepan-1-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;carbanide;methane is C.C.C.CC(C)(C)[N+]1(C)CCCC1.CC(C)(C)[N+]1(C)CCCCC1.CC(C)(C)[N+]1(C)CCCCCC1.[CH3-].[CH3-].[CH3-].
What is the InChIKey of 1-tert-butyl-1-methylazepan-1-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;carbanide;methane?
The InChIKey is VIGQXKNKUOHTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N.C10H22N.C9H20N.3CH4.3CH3/c1-11(2,3)12(4)9-7-5-6-8-10-12;1-10(2,3)11(4)8-6-5-7-9-11;1-9(2,3)10(4)7-5-6-8-10;;;;;;/h5-10H2,1-4H3;5-9H2,1-4H3;5-8H2,1-4H3;3*1H4;3*1H3/q3*+1;;;;3*-1.
What are the key properties of 1-tert-butyl-1-methylazepan-1-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;carbanide;methane?
1-tert-butyl-1-methylazepan-1-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;carbanide;methane has a molecular weight of 562.11 g/mol, XLogP of 10.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-methylazepan-1-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium;carbanide;methane is sourced from PubChem (CID 159360333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).