Benzoquinonium Chloride
Basic information
- CAS
311-09-1- Standard SMILES
CC[N+](CC)(CCCNC1=CC(=O)C(NCCC[N+](CC)(CC)Cc2ccccc2)=CC1=O)Cc1ccccc1.[Cl-].[Cl-]- InChIKey
WQRJZLXQCYZJEU-UHFFFAOYSA-N- Molecular formula
- C34H50Cl2N4O2
- Average molar mass
- 617.7 g/mol
- Monoisotopic mass
- 616.3310822
Overview
See also: Benzoquinonium (has active moiety).
Names & identifiers
- Preferred name
- Benzoquinonium Chloride
- IUPAC
- benzyl-[3-[[4-[3-[benzyl(diethyl)azaniumyl]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propyl]-diethylazanium dichloride
Names & synonyms
Benzoquinonium chlorideAmilytMytolonMytolon chlorideO6HVT48T15WIN-2747NSC-663732,5-Bis(3-diethylaminopropylamino)benzoquinone bis(benzyl chloride)Benzoquinone, 2,5-bis(3-diethylaminopropylamino), bis-benzylchlorideBenzenemethanaminium, N,N'-(3,6-dioxo-1,4-cyclohexadiene-1,4-diyl)bis(imino-3,1-propanediyl)bis(N,N-diethyl-, dichlorideRefChem:916953BENZOQUINONIUM DIBROMIDE
Show more names
WIN 2747benzyl-[3-[[4-[3-[benzyl(diethyl)azaniumyl]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propyl]-diethylazanium;dichlorideAmmonium, (p-benzoquinon-2,5-ylenebis(iminotrimethylene))bis(benzyldiethyl-, dichlorideNSC 66373UNII-O6HVT48T153,3'-((3,6-Dioxocyclohexa-1,4-diene-1,4-diyl)bis(azanediyl))bis(N-benzyl-N,N-diethylpropan-1-aminium) chlorideSCHEMBL1642380CHEMBL2106048
Database identifiers
- CAS
311-09-1- PubChem CID
- 9393
- DTXSID
DTXSID401026554- ChEMBL
CHEMBL2106048- UNII
- O6HVT48T15
Properties
Computed structural properties
- Topological polar surface area
- 58.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 18
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 774
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Related reactions
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Compound notes
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