2-adamantylmethyl-[(5S)-3-(4-methylpiperazin-4-ium-1-yl)carbonyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]azanium

Systemtic Name: 2-adamantylmethyl-[(5S)-3-(4-methylpiperazin-4-ium-1-yl)carbonyl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]azanium Openeye Name: 2-adamantylmethyl-[(5S)-1-allyl-3-(4-methylpiperazin-4-ium-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]ammonium CAS Name: 2-adamantylmethyl-[(5S)-3-[(4-methyl-1-piperazin-4-iumyl)-oxomethyl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]ammonium IUPAC Name: 2-adamantylmethyl-[(5S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]azanium Traditional Name: 2-adamantylmethyl-[(5S)-1-allyl-3-(4-methylpiperazin-4-ium-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]ammonium Formula: C27H43N5O+2 MolecularWeight: 453.66322

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C(=O)C2=NN(C3=C2CC(CC3)[NH2+]CC4C5CC6CC(C5)CC4C6)CC=C

Isomeric SMILES

C[NH+]1CCN(CC1)C(=O)C2=NN(C3=C2C[C@H](CC3)[NH2+]CC4C5CC6CC(C5)CC4C6)CC=C

InChI

InChI=1S/C27H41N5O/c1-3-6-32-25-5-4-22(28-17-24-20-12-18-11-19(14-20)15-21(24)13-18)16-23(25)26(29-32)27(33)31-9-7-30(2)8-10-31/h3,18-22,24,28H,1,4-17H2,2H3/p+2/t18?,19?,20?,21?,22-,24?/m0/s1