5-[4-(acridin-9-ylamino)phenyl]pentanamide; methanesulfonic acid; hydrate

Systemtic Name: 5-[4-(acridin-9-ylamino)phenyl]pentanamide; methanesulfonic acid; hydrate Openeye Name: 5-[4-(acridin-9-ylamino)phenyl]pentanamide; methanesulfonic acid; hydrate CAS Name: 5-[4-(9-acridinylamino)phenyl]pentanamide; methanesulfonic acid; hydrate IUPAC Name: 5-[4-(acridin-9-ylamino)phenyl]pentanamide; methanesulfonic acid; hydrate Traditional Name: 5-[4-(acridin-9-ylamino)phenyl]valeramide; mesylic acid; hydrate Formula: C50H56N6O9S2 MolecularWeight: 949.14444

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)O.CS(=O)(=O)O.C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCC(=O)N.C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCC(=O)N.O

Isomeric SMILES

CS(=O)(=O)O.CS(=O)(=O)O.C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCC(=O)N.C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)CCCCC(=O)N.O

InChI

InChI=1S/2C24H23N3O.2CH4O3S.H2O/c2*25-23(28)12-6-1-7-17-13-15-18(16-14-17)26-24-19-8-2-4-10-21(19)27-22-11-5-3-9-20(22)24;2*1-5(2,3)4;/h2*2-5,8-11,13-16H,1,6-7,12H2,(H2,25,28)(H,26,27);2*1H3,(H,2,3,4);1H2