ethyl-[(5S)-1-methyl-3-thiomorpholin-4-ylcarbonyl-4,5,6,7-tetrahydroindazol-5-yl]-(phenylmethyl)azanium

Systemtic Name: ethyl-[(5S)-1-methyl-3-thiomorpholin-4-ylcarbonyl-4,5,6,7-tetrahydroindazol-5-yl]-(phenylmethyl)azanium Openeye Name: benzyl-ethyl-[(5S)-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]ammonium CAS Name: ethyl-[(5S)-1-methyl-3-[oxo(thiomorpholin-4-yl)methyl]-4,5,6,7-tetrahydroindazol-5-yl]-(phenylmethyl)ammonium IUPAC Name: benzyl-ethyl-[(5S)-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]azanium Traditional Name: benzyl-ethyl-[(5S)-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]ammonium Formula: C22H31N4OS+ MolecularWeight: 399.57274

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CC1=CC=CC=C1)C2CCC3=C(C2)C(=NN3C)C(=O)N4CCSCC4

Isomeric SMILES

CC[NH+](CC1=CC=CC=C1)[C@H]2CCC3=C(C2)C(=NN3C)C(=O)N4CCSCC4

InChI

InChI=1S/C22H30N4OS/c1-3-25(16-17-7-5-4-6-8-17)18-9-10-20-19(15-18)21(23-24(20)2)22(27)26-11-13-28-14-12-26/h4-8,18H,3,9-16H2,1-2H3/p+1/t18-/m0/s1