[azanyl-[3-[4-chloranyl-1-oxidanylidene-7-(3-phenylpropanoylamino)isochromen-3-yl]oxypropylsulfanyl]methylidene]azanium

Systemtic Name: [azanyl-[3-[4-chloranyl-1-oxidanylidene-7-(3-phenylpropanoylamino)isochromen-3-yl]oxypropylsulfanyl]methylidene]azanium Openeye Name: [amino-[3-[4-chloro-1-oxo-7-(3-phenylpropanoylamino)isochromen-3-yl]oxypropylsulfanyl]methylene]ammonium CAS Name: [amino-[3-[[4-chloro-1-oxo-7-[(1-oxo-3-phenylpropyl)amino]-2-benzopyran-3-yl]oxy]propylthio]methylidene]ammonium IUPAC Name: [amino-[3-[4-chloro-1-oxo-7-(3-phenylpropanoylamino)isochromen-3-yl]oxypropylsulfanyl]methylidene]azanium Traditional Name: [amino-[3-[4-chloro-7-(hydrocinnamoylamino)-1-keto-isochromen-3-yl]oxypropylthio]methylene]ammonium Formula: C22H23ClN3O4S+ MolecularWeight: 460.95372

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCC(=O)NC2=CC3=C(C=C2)C(=C(OC3=O)OCCCSC(=[NH2+])N)Cl

Isomeric SMILES

C1=CC=C(C=C1)CCC(=O)NC2=CC3=C(C=C2)C(=C(OC3=O)OCCCSC(=[NH2+])N)Cl

InChI

InChI=1S/C22H22ClN3O4S/c23-19-16-9-8-15(26-18(27)10-7-14-5-2-1-3-6-14)13-17(16)20(28)30-21(19)29-11-4-12-31-22(24)25/h1-3,5-6,8-9,13H,4,7,10-12H2,(H3,24,25)(H,26,27)/p+1