Compound Identification
SMILES
CC1=CC=C(C=C1)S([O-])(=O)=O.CCCCC1(CCCC)CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)[C@H]([C@H]1O)C1=CC=C(OCCC[N+]23CCN(CC2)CC3)C=C1
InChIKey
InChIKey=XQCMRAKOKHQKSB-YDXXJHAFSA-M
Formula
C42H61N3O7S2
Mass
784.08
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Organoheterocyclic compounds
- Class Benzothiepins
-
Superclass
Organoheterocyclic compounds
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzothiepins
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzothiepins
Alternative Parents
p-Methylbenzenesulfonates Tosyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Dialkylarylamines Phenoxy compounds Phenol ethers Alkyl aryl ethers N-alkylpiperazines Tetraalkylammonium salts Sulfones Organosulfonic acids Secondary alcohols Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organic zwitterions
Molecular Framework
Not available
Substituents
P-methylbenzenesulfonate - Benzothiepin - Benzenesulfonate - Tosyl compound - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Phenoxy compound - Phenol ether - N-alkylpiperazine - Toluene - Alkyl aryl ether - Piperazine - Benzenoid - 1,4-diazinane - Monocyclic benzene moiety - Tetraalkylammonium salt - Quaternary ammonium salt - Sulfone - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Secondary alcohol - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Alcohol - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzothiepins. These are organic compounds containing a benzene fused to a thiepine ring (a seven-membered ring with six carbon atoms and one sulfur atom).
External Descriptors
Not available