2-[4-[3-(2-chloranylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate; ethanesulfonic acid

Systemtic Name: 2-[4-[3-(2-chloranylphenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate; ethanesulfonic acid Openeye Name: 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate; ethanesulfonic acid CAS Name: ethanesulfonic acid; 3,4,5-trimethoxybenzoic acid 2-[4-[3-(2-chloro-10-phenothiazinyl)propyl]-1-piperazinyl]ethyl ester IUPAC Name: 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate; ethanesulfonic acid Traditional Name: esylic acid; 3,4,5-trimethoxybenzoic acid 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazino]ethyl ester Formula: C35H48ClN3O11S3 MolecularWeight: 818.41712

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)O.CCS(=O)(=O)O.COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl

Isomeric SMILES

CCS(=O)(=O)O.CCS(=O)(=O)O.COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl

InChI

InChI=1S/C31H36ClN3O5S.2C2H6O3S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35;2*1-2-6(3,4)5/h4-5,7-10,19-21H,6,11-18H2,1-3H3;2*2H2,1H3,(H,3,4,5)