5-[3-[4-(3-azanylpropylamino)butylamino]propylcarbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[3-[4-(3-azanylpropylamino)butylamino]propylcarbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-[3-[4-(3-aminopropylamino)butylamino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[[[3-[4-(3-aminopropylamino)butylamino]propylamino]-sulfanylidenemethyl]amino]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-[3-[4-(3-aminopropylamino)butylamino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-[3-[4-(3-aminopropylamino)butylamino]propylthiocarbamoylamino]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C31H37N5O5S MolecularWeight: 591.72098

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NC(=S)NCCCNCCCCNCCCN)C(=O)O)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O

Isomeric SMILES

C1=CC(=C(C=C1NC(=S)NCCCNCCCCNCCCN)C(=O)O)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O

InChI

InChI=1S/C31H37N5O5S/c32-11-3-14-33-12-1-2-13-34-15-4-16-35-31(42)36-20-5-8-23(26(17-20)30(39)40)29-24-9-6-21(37)18-27(24)41-28-19-22(38)7-10-25(28)29/h5-10,17-19,33-34,37H,1-4,11-16,32H2,(H,39,40)(H2,35,36,42)