Structure Information
Structure

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

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Taxonomic Classification

Taxonomy Tree

Kingdom

Organic compounds

Superclass

Organoheterocyclic compounds

Class

Benzothiepins

Subclass

Not available

Intermediate Tree Nodes

Not available

Direct Parent

Benzothiepins

Alternative Parents

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

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