2-[4-[(6S)-3-iodanyl-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-4-ium-1-yl]ethanol

Systemtic Name: 2-[4-[(6S)-3-iodanyl-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-4-ium-1-yl]ethanol Openeye Name: 2-[4-[(6S)-3-iodo-8-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-4-ium-1-yl]ethanol CAS Name: 2-[4-[(6S)-3-iodo-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-1-piperazin-4-iumyl]ethanol IUPAC Name: 2-[4-[(6S)-3-iodo-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-4-ium-1-yl]ethanol Traditional Name: 2-[4-[(6S)-3-iodo-8-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-4-ium-1-yl]ethanol Formula: C23H30IN2OS+ MolecularWeight: 509.46657

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC2=C(C=C1)SC3=C(CC2[NH+]4CCN(CC4)CCO)C=C(C=C3)I

Isomeric SMILES

CC(C)C1=CC2=C(C=C1)SC3=C(C[C@@H]2[NH+]4CCN(CC4)CCO)C=C(C=C3)I

InChI

InChI=1S/C23H29IN2OS/c1-16(2)17-3-5-23-20(14-17)21(26-9-7-25(8-10-26)11-12-27)15-18-13-19(24)4-6-22(18)28-23/h3-6,13-14,16,21,27H,7-12,15H2,1-2H3/p+1/t21-/m0/s1