2-[3-chloranyl-4-[4-[(1-phenyl-4-propyl-2H-indazol-1-ium-5-yl)oxy]butylsulfanyl]phenyl]ethanoic acid

Systemtic Name: 2-[3-chloranyl-4-[4-[(1-phenyl-4-propyl-2H-indazol-1-ium-5-yl)oxy]butylsulfanyl]phenyl]ethanoic acid Openeye Name: 2-[3-chloro-4-[4-[(1-phenyl-4-propyl-2H-indazol-1-ium-5-yl)oxy]butylsulfanyl]phenyl]acetic acid CAS Name: 2-[3-chloro-4-[4-[(1-phenyl-4-propyl-2H-indazol-1-ium-5-yl)oxy]butylthio]phenyl]acetic acid IUPAC Name: 2-[3-chloro-4-[4-[(1-phenyl-4-propyl-2H-indazol-1-ium-5-yl)oxy]butylsulfanyl]phenyl]acetic acid Traditional Name: 2-[3-chloro-4-[4-[(1-phenyl-4-propyl-2H-indazol-1-ium-5-yl)oxy]butylthio]phenyl]acetic acid Formula: C28H30ClN2O3S+ MolecularWeight: 510.0674

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C=CC2=[N+](NC=C21)C3=CC=CC=C3)OCCCCSC4=C(C=C(C=C4)CC(=O)O)Cl

Isomeric SMILES

CCCC1=C(C=CC2=[N+](NC=C21)C3=CC=CC=C3)OCCCCSC4=C(C=C(C=C4)CC(=O)O)Cl

InChI

InChI=1S/C28H29ClN2O3S/c1-2-8-22-23-19-30-31(21-9-4-3-5-10-21)25(23)12-13-26(22)34-15-6-7-16-35-27-14-11-20(17-24(27)29)18-28(32)33/h3-5,9-14,17,19H,2,6-8,15-16,18H2,1H3,(H,32,33)/p+1