(Z)-2-(2-aminocarbonyl-1-azanyl-8-butyl-2-methyl-4-phenyl-1,3-dihydroisoquinolin-2-ium-4-yl)but-2-enedioic acid

Systemtic Name: (Z)-2-(2-aminocarbonyl-1-azanyl-8-butyl-2-methyl-4-phenyl-1,3-dihydroisoquinolin-2-ium-4-yl)but-2-enedioic acid Openeye Name: (Z)-2-(1-amino-8-butyl-2-carbamoyl-2-methyl-4-phenyl-1,3-dihydroisoquinolin-2-ium-4-yl)but-2-enedioic acid CAS Name: (Z)-2-(1-amino-8-butyl-2-carbamoyl-2-methyl-4-phenyl-1,3-dihydroisoquinolin-2-ium-4-yl)-2-butenedioic acid IUPAC Name: (Z)-2-(1-amino-8-butyl-2-carbamoyl-2-methyl-4-phenyl-1,3-dihydroisoquinolin-2-ium-4-yl)but-2-enedioic acid Traditional Name: (Z)-2-(1-amino-8-butyl-2-carbamoyl-2-methyl-4-phenyl-1,3-dihydroisoquinolin-2-ium-4-yl)but-2-enedioic acid Formula: C25H30N3O5+ MolecularWeight: 452.5228

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=CC2=C1C([N+](CC2(C3=CC=CC=C3)C(=CC(=O)O)C(=O)O)(C)C(=O)N)N

Isomeric SMILES

CCCCC1=CC=CC2=C1C([N+](CC2(C3=CC=CC=C3)/C(=C/C(=O)O)/C(=O)O)(C)C(=O)N)N

InChI

InChI=1S/C25H29N3O5/c1-3-4-9-16-10-8-13-18-21(16)22(26)28(2,24(27)33)15-25(18,17-11-6-5-7-12-17)19(23(31)32)14-20(29)30/h5-8,10-14,22H,3-4,9,15,26H2,1-2H3,(H3-,27,29,30,31,32,33)/p+1/b19-14+