ethyl-(2-methylbutyl)-propan-2-yl-prop-1-enylazanium

C13H28N+ — CID 123874113

IUPACethyl-(2-methylbutyl)-propan-2-yl-prop-1-enylazanium
SMILESCC=C[N+](CC)(CC(C)CC)C(C)C
InChIInChI=1S/C13H28N/c1-7-10-14(9-3,12(4)5)11-13(6)8-2/h7,10,12-13H,8-9,11H2,1-6H3/q+1
InChIKeyOODOUHFQBPQNOM-UHFFFAOYSA-N
MW198.37 g/mol
LogP3.81
Rot. Bonds6

About ethyl-(2-methylbutyl)-propan-2-yl-prop-1-enylazanium

ethyl-(2-methylbutyl)-propan-2-yl-prop-1-enylazanium (PubChem CID 123874113) has the molecular formula C13H28N+ and a molecular weight of 198.37 g/mol. Its IUPAC name is ethyl-(2-methylbutyl)-propan-2-yl-prop-1-enylazanium.

Molecular Properties

Compound Nameethyl-(2-methylbutyl)-propan-2-yl-prop-1-enylazanium
PubChem CID123874113
Molecular FormulaC13H28N+
Molecular Weight198.37 g/mol
Exact Mass198.22
IUPAC Nameethyl-(2-methylbutyl)-propan-2-yl-prop-1-enylazanium
SMILESCC=C[N+](CC)(CC(C)CC)C(C)C
InChIInChI=1S/C13H28N/c1-7-10-14(9-3,12(4)5)11-13(6)8-2/h7,10,12-13H,8-9,11H2,1-6H3/q+1
InChIKeyOODOUHFQBPQNOM-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 53.81
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

(E)-N,N-di(propan-2-yl)prop-1-en-1-amine
CID 45087879
(E)-3-methyl-N,N-di(propan-2-yl)but-1-en-1-amine
CID 134853882
2-methyl-N-(2-methylpropyl)-N-[(E)-prop-1-enyl]propan-1-amine
CID 13584990
(E)-N,N-dibutyl-3-methylbut-1-en-1-amine
CID 15727622
N-ethyl-N-propan-2-ylprop-1-en-1-amine
CID 54050520
N,N-Bis(2-methylpropyl)prop-1-en-1-amine
CID 54063094
N-ethyl-3-methyl-N-propan-2-ylbut-1-en-1-amine
CID 54249358
N,N-dibutyl-3-methylbut-1-en-1-amine
CID 54311888
N-ethenyl-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 54538707
N-butyl-N-[(E)-prop-1-enyl]butan-1-amine
CID 57240800
1,3-Di(propan-2-yl)-2,3-dihydropyrrole
CID 59559428
(Z)-N-ethyl-3-methyl-N-propan-2-ylbut-1-en-1-amine
CID 59586849

Frequently Asked Questions

What is the IUPAC name of ethyl-(2-methylbutyl)-propan-2-yl-prop-1-enylazanium?
The IUPAC name of ethyl-(2-methylbutyl)-propan-2-yl-prop-1-enylazanium (CID 123874113) is ethyl-(2-methylbutyl)-propan-2-yl-prop-1-enylazanium.
What is the SMILES notation for ethyl-(2-methylbutyl)-propan-2-yl-prop-1-enylazanium?
The canonical SMILES for ethyl-(2-methylbutyl)-propan-2-yl-prop-1-enylazanium is CC=C[N+](CC)(CC(C)CC)C(C)C.
What is the InChIKey of ethyl-(2-methylbutyl)-propan-2-yl-prop-1-enylazanium?
The InChIKey is OODOUHFQBPQNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N/c1-7-10-14(9-3,12(4)5)11-13(6)8-2/h7,10,12-13H,8-9,11H2,1-6H3/q+1.
What are the key properties of ethyl-(2-methylbutyl)-propan-2-yl-prop-1-enylazanium?
ethyl-(2-methylbutyl)-propan-2-yl-prop-1-enylazanium has a molecular weight of 198.37 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(2-methylbutyl)-propan-2-yl-prop-1-enylazanium is sourced from PubChem (CID 123874113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).