[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-trimethylazanium chloride

C11H20ClN — CID 68975638

IUPAC[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-trimethylazanium chloride
SMILESCC[C@@]1([N+](C)(C)C)C=CC=CC1.[Cl-]
InChIInChI=1S/C11H20N.ClH/c1-5-11(12(2,3)4)9-7-6-8-10-11;/h6-9H,5,10H2,1-4H3;1H/q+1;/p-1/t11-;/m1./s1
InChIKeyFSXWJBFXWJEHAA-RFVHGSKJSA-M
MW201.74 g/mol
LogP-0.64
Rot. Bonds2

About [(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-trimethylazanium chloride

[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-trimethylazanium chloride (PubChem CID 68975638) has the molecular formula C11H20ClN and a molecular weight of 201.74 g/mol. Its IUPAC name is [(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-trimethylazanium chloride.

Molecular Properties

Compound Name[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-trimethylazanium chloride
PubChem CID68975638
Molecular FormulaC11H20ClN
Molecular Weight201.74 g/mol
Exact Mass201.13
IUPAC Name[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-trimethylazanium chloride
SMILESCC[C@@]1([N+](C)(C)C)C=CC=CC1.[Cl-]
InChIInChI=1S/C11H20N.ClH/c1-5-11(12(2,3)4)9-7-6-8-10-11;/h6-9H,5,10H2,1-4H3;1H/q+1;/p-1/t11-;/m1./s1
InChIKeyFSXWJBFXWJEHAA-RFVHGSKJSA-M
XLogP-0.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.74
LogP ≤ 5-0.64
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 [(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-trimethylazanium chloride?
The IUPAC name of [(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-trimethylazanium chloride (CID 68975638) is [(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-trimethylazanium chloride.
What is the SMILES notation for [(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-trimethylazanium chloride?
The canonical SMILES for [(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-trimethylazanium chloride is CC[C@@]1([N+](C)(C)C)C=CC=CC1.[Cl-].
What is the InChIKey of [(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-trimethylazanium chloride?
The InChIKey is FSXWJBFXWJEHAA-RFVHGSKJSA-M. The full InChI is InChI=1S/C11H20N.ClH/c1-5-11(12(2,3)4)9-7-6-8-10-11;/h6-9H,5,10H2,1-4H3;1H/q+1;/p-1/t11-;/m1./s1.
What are the key properties of [(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-trimethylazanium chloride?
[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-trimethylazanium chloride has a molecular weight of 201.74 g/mol, XLogP of -0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-trimethylazanium chloride is sourced from PubChem (CID 68975638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).