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2-[(5S,7R)-3-azaniumyl-1-adamantyl]quinoline-4-carboxylate

2-[(5S,7R)-3-azaniumyl-1-adamantyl]quinoline-4-carboxylate

Systemtic Name:2-[(5S,7R)-3-azaniumyl-1-adamantyl]quinoline-4-carboxylate
Openeye Name:2-[(5S,7R)-3-azaniumyl-1-adamantyl]quinoline-4-carboxylate
CAS Name:2-[(5S,7R)-3-ammonio-1-adamantyl]-4-quinolinecarboxylate
IUPAC Name:2-[(5S,7R)-3-azaniumyl-1-adamantyl]quinoline-4-carboxylate
Traditional Name:2-[(5S,7R)-3-ammonio-1-adamantyl]cinchoninate
Formula: C20H22N2O2
MolecularWeight: 322.40088
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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)[NH3+])C4=NC5=CC=CC=C5C(=C4)C(=O)[O-]


Isomeric SMILES

C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)[NH3+])C4=NC5=CC=CC=C5C(=C4)C(=O)[O-]


InChI

InChI=1S/C20H22N2O2/c21-20-9-12-5-13(10-20)8-19(7-12,11-20)17-6-15(18(23)24)14-3-1-2-4-16(14)22-17/h1-4,6,12-13H,5,7-11,21H2,(H,23,24)/t12-,13+,19?,20?


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