2-(3-methylimidazol-3-ium-1-yl)ethyl 2-azanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate tetrafluoroborate

Systemtic Name: 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-azanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate tetrafluoroborate Openeye Name: 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate tetrafluoroborate CAS Name: 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid 2-(3-methyl-1-imidazol-3-iumyl)ethyl ester tetrafluoroborate IUPAC Name: 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate tetrafluoroborate Traditional Name: 2-amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid 2-(3-methylimidazol-3-ium-1-yl)ethyl ester tetrafluoroborate Formula: C15H20BF4N3O2S MolecularWeight: 393.207813

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Descriptors Computed from Structure

Canonical SMILES:

[B-](F)(F)(F)F.C[N+]1=CN(C=C1)CCOC(=O)C2=C(SC3=C2CCCC3)N

Isomeric SMILES

[B-](F)(F)(F)F.C[N+]1=CN(C=C1)CCOC(=O)C2=C(SC3=C2CCCC3)N

InChI

InChI=1S/C15H19N3O2S.BF4/c1-17-6-7-18(10-17)8-9-20-15(19)13-11-4-2-3-5-12(11)21-14(13)16;2-1(3,4)5/h6-7,10H,2-5,8-9H2,1H3,(H-,16,19);/q;-1/p+1