1-ethyl-2,3,3-trimethylazonin-1-ium

C13H20N+ — CID 123167231

IUPAC1-ethyl-2,3,3-trimethylazonin-1-ium
SMILESCC/[N+]1=C(\C)C(C)(C)C=CC=CC=C1
InChIInChI=1S/C13H20N/c1-5-14-11-9-7-6-8-10-13(3,4)12(14)2/h6-11H,5H2,1-4H3/q+1/b7-6?,10-8?,11-9?,14-12-
InChIKeyWHOJUVBJNOUPLS-RGJHSBRXSA-N
MW190.31 g/mol
LogP3.15
Rot. Bonds1

About 1-ethyl-2,3,3-trimethylazonin-1-ium

1-ethyl-2,3,3-trimethylazonin-1-ium (PubChem CID 123167231) has the molecular formula C13H20N+ and a molecular weight of 190.31 g/mol. Its IUPAC name is 1-ethyl-2,3,3-trimethylazonin-1-ium.

Molecular Properties

Compound Name1-ethyl-2,3,3-trimethylazonin-1-ium
PubChem CID123167231
Molecular FormulaC13H20N+
Molecular Weight190.31 g/mol
Exact Mass190.16
IUPAC Name1-ethyl-2,3,3-trimethylazonin-1-ium
SMILESCC/[N+]1=C(\C)C(C)(C)C=CC=CC=C1
InChIInChI=1S/C13H20N/c1-5-14-11-9-7-6-8-10-13(3,4)12(14)2/h6-11H,5H2,1-4H3/q+1/b7-6?,10-8?,11-9?,14-12-
InChIKeyWHOJUVBJNOUPLS-RGJHSBRXSA-N
XLogP3.15
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 54356798
2-tert-butyl-4H-pyridin-4-ide;yttrium
CID 59698759
1,3,3-Trimethyl-2-[5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole
CID 59908601
6-tert-butyl-2-methyl-3H-azepine
CID 123220382
(4,6-Dimethyl-3-methylideneocta-4,6-dien-2-ylidene)-methyl-prop-1-enylazanium
CID 123453531
Methyl-(4-methyl-3-methylidenehex-4-en-2-ylidene)-prop-1-enylazanium
CID 123563926
Methyl-(4-methyl-3-methylidenehepta-4,6-dien-2-ylidene)-prop-1-enylazanium
CID 123815184
(3Z,7E)-N-ethenyl-5,9-dimethylundeca-1,3,7,10-tetraen-6-imine
CID 124112864
(4Z)-N-ethenyl-2,2-dimethylhepta-4,6-dien-3-imine
CID 129035894
(Z)-N-ethenyl-2,2-dimethylhex-4-en-3-imine
CID 129035901

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3,3-trimethylazonin-1-ium?
The IUPAC name of 1-ethyl-2,3,3-trimethylazonin-1-ium (CID 123167231) is 1-ethyl-2,3,3-trimethylazonin-1-ium.
What is the SMILES notation for 1-ethyl-2,3,3-trimethylazonin-1-ium?
The canonical SMILES for 1-ethyl-2,3,3-trimethylazonin-1-ium is CC/[N+]1=C(\C)C(C)(C)C=CC=CC=C1.
What is the InChIKey of 1-ethyl-2,3,3-trimethylazonin-1-ium?
The InChIKey is WHOJUVBJNOUPLS-RGJHSBRXSA-N. The full InChI is InChI=1S/C13H20N/c1-5-14-11-9-7-6-8-10-13(3,4)12(14)2/h6-11H,5H2,1-4H3/q+1/b7-6?,10-8?,11-9?,14-12-.
What are the key properties of 1-ethyl-2,3,3-trimethylazonin-1-ium?
1-ethyl-2,3,3-trimethylazonin-1-ium has a molecular weight of 190.31 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3,3-trimethylazonin-1-ium is sourced from PubChem (CID 123167231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).