3-[(2-azanyl-4-nitro-phenyl)amino]-4,7,7-trimethyl-2-pyridin-1-ium-1-yl-bicyclo[2.2.1]heptane-3-sulfonate

Systemtic Name: 3-[(2-azanyl-4-nitro-phenyl)amino]-4,7,7-trimethyl-2-pyridin-1-ium-1-yl-bicyclo[2.2.1]heptane-3-sulfonate Openeye Name: 2-(2-amino-4-nitro-anilino)-1,7,7-trimethyl-3-pyridin-1-ium-1-yl-norbornane-2-sulfonate CAS Name: 3-(2-amino-4-nitroanilino)-4,7,7-trimethyl-2-(1-pyridin-1-iumyl)-3-bicyclo[2.2.1]heptanesulfonate IUPAC Name: 3-(2-amino-4-nitroanilino)-4,7,7-trimethyl-2-pyridin-1-ium-1-ylbicyclo[2.2.1]heptane-3-sulfonate Traditional Name: 2-(2-amino-4-nitro-anilino)-1,7,7-trimethyl-3-pyridin-1-ium-1-yl-norbornane-2-sulfonate Formula: C21H26N4O5S MolecularWeight: 446.51994

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2CCC1(C(C2[N+]3=CC=CC=C3)(NC4=C(C=C(C=C4)[N+](=O)[O-])N)S(=O)(=O)[O-])C)C

Isomeric SMILES

CC1(C2CCC1(C(C2[N+]3=CC=CC=C3)(NC4=C(C=C(C=C4)[N+](=O)[O-])N)S(=O)(=O)[O-])C)C

InChI

InChI=1S/C21H26N4O5S/c1-19(2)15-9-10-20(19,3)21(31(28,29)30,18(15)24-11-5-4-6-12-24)23-17-8-7-14(25(26)27)13-16(17)22/h4-8,11-13,15,18,23H,9-10,22H2,1-3H3