[azanyl(isoquinolin-6-yl)amino]-(3-carboxyphenyl)sulfonyl-ethanoyl-(3-ethoxy-4-propan-2-yloxy-phenyl)azanium

Systemtic Name: [azanyl(isoquinolin-6-yl)amino]-(3-carboxyphenyl)sulfonyl-ethanoyl-(3-ethoxy-4-propan-2-yloxy-phenyl)azanium Openeye Name: acetyl-[amino(6-isoquinolyl)amino]-(3-carboxyphenyl)sulfonyl-(3-ethoxy-4-isopropoxy-phenyl)ammonium CAS Name: acetyl-[amino(6-isoquinolinyl)amino]-(3-carboxyphenyl)sulfonyl-(3-ethoxy-4-propan-2-yloxyphenyl)ammonium IUPAC Name: acetyl-[amino(isoquinolin-6-yl)amino]-(3-carboxyphenyl)sulfonyl-(3-ethoxy-4-propan-2-yloxyphenyl)azanium Traditional Name: acetyl-[amino(6-isoquinolyl)amino]-(3-carboxyphenyl)sulfonyl-(3-ethoxy-4-isopropoxy-phenyl)ammonium Formula: C29H31N4O7S+ MolecularWeight: 579.64404

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)[N+](C(=O)C)(N(C2=CC3=C(C=C2)C=NC=C3)N)S(=O)(=O)C4=CC=CC(=C4)C(=O)O)OC(C)C

Isomeric SMILES

CCOC1=C(C=CC(=C1)[N+](C(=O)C)(N(C2=CC3=C(C=C2)C=NC=C3)N)S(=O)(=O)C4=CC=CC(=C4)C(=O)O)OC(C)C

InChI

InChI=1S/C29H30N4O7S/c1-5-39-28-17-25(11-12-27(28)40-19(2)3)33(20(4)34,41(37,38)26-8-6-7-22(16-26)29(35)36)32(30)24-10-9-23-18-31-14-13-21(23)15-24/h6-19H,5,30H2,1-4H3/p+1