3-(4-hydroxyphenyl)-1-[1-isoquinolin-5-ylsulfonyl-4-(2-isoquinolin-5-ylsulfonylphenyl)piperazin-1-ium-1-yl]-2-(methylamino)propan-1-one

Systemtic Name: 3-(4-hydroxyphenyl)-1-[1-isoquinolin-5-ylsulfonyl-4-(2-isoquinolin-5-ylsulfonylphenyl)piperazin-1-ium-1-yl]-2-(methylamino)propan-1-one Openeye Name: 3-(4-hydroxyphenyl)-1-[1-(5-isoquinolylsulfonyl)-4-[2-(5-isoquinolylsulfonyl)phenyl]piperazin-1-ium-1-yl]-2-(methylamino)propan-1-one CAS Name: 3-(4-hydroxyphenyl)-1-[1-(5-isoquinolinylsulfonyl)-4-[2-(5-isoquinolinylsulfonyl)phenyl]-1-piperazin-1-iumyl]-2-(methylamino)-1-propanone IUPAC Name: 3-(4-hydroxyphenyl)-1-[1-isoquinolin-5-ylsulfonyl-4-(2-isoquinolin-5-ylsulfonylphenyl)piperazin-1-ium-1-yl]-2-(methylamino)propan-1-one Traditional Name: 3-(4-hydroxyphenyl)-1-[1-(5-isoquinolylsulfonyl)-4-[2-(5-isoquinolylsulfonyl)phenyl]piperazin-1-ium-1-yl]-2-(methylamino)propan-1-one Formula: C38H36N5O6S2+ MolecularWeight: 722.85234

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Descriptors Computed from Structure

Canonical SMILES:

CNC(CC1=CC=C(C=C1)O)C(=O)[N+]2(CCN(CC2)C3=CC=CC=C3S(=O)(=O)C4=CC=CC5=C4C=CN=C5)S(=O)(=O)C6=CC=CC7=C6C=CN=C7

Isomeric SMILES

CNC(CC1=CC=C(C=C1)O)C(=O)[N+]2(CCN(CC2)C3=CC=CC=C3S(=O)(=O)C4=CC=CC5=C4C=CN=C5)S(=O)(=O)C6=CC=CC7=C6C=CN=C7

InChI

InChI=1S/C38H35N5O6S2/c1-39-33(24-27-12-14-30(44)15-13-27)38(45)43(51(48,49)36-11-5-7-29-26-41-19-17-32(29)36)22-20-42(21-23-43)34-8-2-3-9-37(34)50(46,47)35-10-4-6-28-25-40-18-16-31(28)35/h2-19,25-26,33,39H,20-24H2,1H3/p+1