dimethyl-[3-(5-phenyl-3,4-dihydro-2H-1-benzothiepin-5-yl)propyl]azanium; hydrogen sulfate

Systemtic Name: dimethyl-[3-(5-phenyl-3,4-dihydro-2H-1-benzothiepin-5-yl)propyl]azanium; hydrogen sulfate Openeye Name: dimethyl-[3-(5-phenyl-3,4-dihydro-2H-1-benzothiepin-5-yl)propyl]ammonium; hydrogen sulfate CAS Name: dimethyl-[3-(5-phenyl-3,4-dihydro-2H-1-benzothiepin-5-yl)propyl]ammonium; hydrogen sulfate IUPAC Name: dimethyl-[3-(5-phenyl-3,4-dihydro-2H-1-benzothiepin-5-yl)propyl]azanium; hydrogen sulfate Traditional Name: dimethyl-[3-(5-phenyl-3,4-dihydro-2H-1-benzothiepin-5-yl)propyl]ammonium bisulfate Formula: C21H29NO4S2 MolecularWeight: 423.58926

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCCC1(CCCSC2=CC=CC=C21)C3=CC=CC=C3.OS(=O)(=O)[O-]

Isomeric SMILES

C[NH+](C)CCCC1(CCCSC2=CC=CC=C21)C3=CC=CC=C3.OS(=O)(=O)[O-]

InChI

InChI=1S/C21H27NS.H2O4S/c1-22(2)16-8-14-21(18-10-4-3-5-11-18)15-9-17-23-20-13-7-6-12-19(20)21;1-5(2,3)4/h3-7,10-13H,8-9,14-17H2,1-2H3;(H2,1,2,3,4)