4-(5-bromanylthiophen-2-yl)-2,7,7-trimethyl-5-oxidanylidene-N-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxamide

Systemtic Name: 4-(5-bromanylthiophen-2-yl)-2,7,7-trimethyl-5-oxidanylidene-N-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxamide Openeye Name: 4-(5-bromo-2-thienyl)-2,7,7-trimethyl-5-oxo-N-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxamide CAS Name: 4-(5-bromo-2-thiophenyl)-2,7,7-trimethyl-5-oxo-N-(2-pyridin-1-iumyl)-1,4,4a,6-tetrahydroquinoline-3-carboxamide IUPAC Name: 4-(5-bromothiophen-2-yl)-2,7,7-trimethyl-5-oxo-N-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxamide Traditional Name: 4-(5-bromo-2-thienyl)-5-keto-2,7,7-trimethyl-N-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxamide Formula: C22H23BrN3O2S+ MolecularWeight: 473.40592

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)C3=CC=C(S3)Br)C(=O)NC4=CC=CC=[NH+]4

Isomeric SMILES

CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)C3=CC=C(S3)Br)C(=O)NC4=CC=CC=[NH+]4

InChI

InChI=1S/C22H22BrN3O2S/c1-12-18(21(28)26-17-6-4-5-9-24-17)20(15-7-8-16(23)29-15)19-13(25-12)10-22(2,3)11-14(19)27/h4-10,19-20,25H,11H2,1-3H3,(H,24,26,28)/p+1