tert-butyl-dimethyl-(3-methylpentan-3-yl)azanium

C12H28N+ — CID 90750409

IUPACtert-butyl-dimethyl-(3-methylpentan-3-yl)azanium
SMILESCCC(C)(CC)[N+](C)(C)C(C)(C)C
InChIInChI=1S/C12H28N/c1-9-12(6,10-2)13(7,8)11(3,4)5/h9-10H2,1-8H3/q+1
InChIKeyMLXZLMLKXXBLNZ-UHFFFAOYSA-N
MW186.36 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl-dimethyl-(3-methylpentan-3-yl)azanium

tert-butyl-dimethyl-(3-methylpentan-3-yl)azanium (PubChem CID 90750409) has the molecular formula C12H28N+ and a molecular weight of 186.36 g/mol. Its IUPAC name is tert-butyl-dimethyl-(3-methylpentan-3-yl)azanium.

Molecular Properties

Compound Nametert-butyl-dimethyl-(3-methylpentan-3-yl)azanium
PubChem CID90750409
Molecular FormulaC12H28N+
Molecular Weight186.36 g/mol
Exact Mass186.22
IUPAC Nametert-butyl-dimethyl-(3-methylpentan-3-yl)azanium
SMILESCCC(C)(CC)[N+](C)(C)C(C)(C)C
InChIInChI=1S/C12H28N/c1-9-12(6,10-2)13(7,8)11(3,4)5/h9-10H2,1-8H3/q+1
InChIKeyMLXZLMLKXXBLNZ-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.36
LogP ≤ 53.44
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 tert-butyl-dimethyl-(3-methylpentan-3-yl)azanium?
The IUPAC name of tert-butyl-dimethyl-(3-methylpentan-3-yl)azanium (CID 90750409) is tert-butyl-dimethyl-(3-methylpentan-3-yl)azanium.
What is the SMILES notation for tert-butyl-dimethyl-(3-methylpentan-3-yl)azanium?
The canonical SMILES for tert-butyl-dimethyl-(3-methylpentan-3-yl)azanium is CCC(C)(CC)[N+](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-dimethyl-(3-methylpentan-3-yl)azanium?
The InChIKey is MLXZLMLKXXBLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N/c1-9-12(6,10-2)13(7,8)11(3,4)5/h9-10H2,1-8H3/q+1.
What are the key properties of tert-butyl-dimethyl-(3-methylpentan-3-yl)azanium?
tert-butyl-dimethyl-(3-methylpentan-3-yl)azanium has a molecular weight of 186.36 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-(3-methylpentan-3-yl)azanium is sourced from PubChem (CID 90750409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).