2-[[4-(2-dimethylaminoethylcarbamoyl)-10-methyl-acridin-10-ium-9-yl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: 2-[[4-(2-dimethylaminoethylcarbamoyl)-10-methyl-acridin-10-ium-9-yl]amino]-3-sulfanyl-propanoic acid Openeye Name: 2-[[4-(2-dimethylaminoethylcarbamoyl)-10-methyl-acridin-10-ium-9-yl]amino]-3-sulfanyl-propanoic acid CAS Name: 2-[[4-[(2-dimethylaminoethylamino)-oxomethyl]-10-methyl-9-acridin-10-iumyl]amino]-3-mercaptopropanoic acid IUPAC Name: 2-[[4-(2-dimethylaminoethylcarbamoyl)-10-methylacridin-10-ium-9-yl]amino]-3-sulfanylpropanoic acid Traditional Name: 2-[[4-(2-dimethylaminoethylcarbamoyl)-10-methyl-acridin-10-ium-9-yl]amino]-3-mercapto-propionic acid Formula: C22H27N4O3S+ MolecularWeight: 427.53978

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C2C(=C(C3=CC=CC=C31)NC(CS)C(=O)O)C=CC=C2C(=O)NCCN(C)C

Isomeric SMILES

C[N+]1=C2C(=C(C3=CC=CC=C31)NC(CS)C(=O)O)C=CC=C2C(=O)NCCN(C)C

InChI

InChI=1S/C22H26N4O3S/c1-25(2)12-11-23-21(27)16-9-6-8-15-19(24-17(13-30)22(28)29)14-7-4-5-10-18(14)26(3)20(15)16/h4-10,17H,11-13H2,1-3H3,(H3,23,27,28,29,30)/p+1