ethyl 2-(3-azanyl-2-methyl-perimidin-1-ium-1-yl)ethanoate; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: ethyl 2-(3-azanyl-2-methyl-perimidin-1-ium-1-yl)ethanoate; 2,4,6-trimethylbenzenesulfonate Openeye Name: ethyl 2-(3-amino-2-methyl-perimidin-1-ium-1-yl)acetate; 2,4,6-trimethylbenzenesulfonate CAS Name: 2-(3-amino-2-methyl-1-perimidin-1-iumyl)acetic acid ethyl ester; 2,4,6-trimethylbenzenesulfonate IUPAC Name: ethyl 2-(3-amino-2-methylperimidin-1-ium-1-yl)acetate; 2,4,6-trimethylbenzenesulfonate Traditional Name: 2-(3-amino-2-methyl-perimidin-1-ium-1-yl)acetic acid ethyl ester; 2,4,6-trimethylbesylate Formula: C25H29N3O5S MolecularWeight: 483.57986

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C[N+]1=C(N(C2=CC=CC3=C2C1=CC=C3)N)C.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

Isomeric SMILES

CCOC(=O)C[N+]1=C(N(C2=CC=CC3=C2C1=CC=C3)N)C.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

InChI

InChI=1S/C16H18N3O2.C9H12O3S/c1-3-21-15(20)10-18-11(2)19(17)14-9-5-7-12-6-4-8-13(18)16(12)14;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-9H,3,10,17H2,1-2H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1