N2-ethylcyclohepta[b]pyrrol-1-ium-1,2-diamine; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: N2-ethylcyclohepta[b]pyrrol-1-ium-1,2-diamine; 2,4,6-trimethylbenzenesulfonate Openeye Name: N2-ethylcyclohepta[b]pyrrol-1-ium-1,2-diamine; 2,4,6-trimethylbenzenesulfonate CAS Name: N2-ethylcyclohepta[b]pyrrol-1-ium-1,2-diamine; 2,4,6-trimethylbenzenesulfonate IUPAC Name: 2-N-ethylcyclohepta[b]pyrrol-1-ium-1,2-diamine; 2,4,6-trimethylbenzenesulfonate Traditional Name: (1-aminocyclohepta[b]pyrrol-1-ium-2-yl)-ethyl-amine; 2,4,6-trimethylbesylate Formula: C20H25N3O3S MolecularWeight: 387.4958

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCNC1=CC2=CC=CC=CC2=[N+]1N.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

Isomeric SMILES

CCNC1=CC2=CC=CC=CC2=[N+]1N.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

InChI

InChI=1S/C11H13N3.C9H12O3S/c1-2-13-11-8-9-6-4-3-5-7-10(9)14(11)12;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h3-8H,2,12H2,1H3;4-5H,1-3H3,(H,10,11,12)