2-[2-(3-azanylpropylamino)ethylamino]-5-nitro-benzo[de]isoquinoline-1,3-dione; methanesulfonic acid

Systemtic Name: 2-[2-(3-azanylpropylamino)ethylamino]-5-nitro-benzo[de]isoquinoline-1,3-dione; methanesulfonic acid Openeye Name: 2-[2-(3-aminopropylamino)ethylamino]-5-nitro-benzo[de]isoquinoline-1,3-dione; methanesulfonic acid CAS Name: 2-[2-(3-aminopropylamino)ethylamino]-5-nitrobenzo[de]isoquinoline-1,3-dione; methanesulfonic acid IUPAC Name: 2-[2-(3-aminopropylamino)ethylamino]-5-nitrobenzo[de]isoquinoline-1,3-dione; methanesulfonic acid Traditional Name: 2-[2-(3-aminopropylamino)ethylamino]-5-nitro-benzo[de]isoquinoline-1,3-quinone; mesylic acid Formula: C20H31N5O13S3 MolecularWeight: 645.68084

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.C1=CC2=CC(=CC3=C2C(=C1)C(=O)N(C3=O)NCCNCCCN)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.C1=CC2=CC(=CC3=C2C(=C1)C(=O)N(C3=O)NCCNCCCN)[N+](=O)[O-]

InChI

InChI=1S/C17H19N5O4.3CH4O3S/c18-5-2-6-19-7-8-20-21-16(23)13-4-1-3-11-9-12(22(25)26)10-14(15(11)13)17(21)24;3*1-5(2,3)4/h1,3-4,9-10,19-20H,2,5-8,18H2;3*1H3,(H,2,3,4)