2-[(9S,9aS)-6-(ethylamino)-3-ethylimino-2,7-dimethyl-9,9a-dihydro-4H-xanthen-10-ium-9-yl]benzoic acid

Systemtic Name: 2-[(9S,9aS)-6-(ethylamino)-3-ethylimino-2,7-dimethyl-9,9a-dihydro-4H-xanthen-10-ium-9-yl]benzoic acid Openeye Name: 2-[(9S,9aS)-6-(ethylamino)-3-ethylimino-2,7-dimethyl-9,9a-dihydro-4H-xanthen-10-ium-9-yl]benzoic acid CAS Name: 2-[(9S,9aS)-6-(ethylamino)-3-ethylimino-2,7-dimethyl-9,9a-dihydro-4H-xanthen-10-ium-9-yl]benzoic acid IUPAC Name: 2-[(9S,9aS)-6-(ethylamino)-3-ethylimino-2,7-dimethyl-9,9a-dihydro-4H-xanthen-10-ium-9-yl]benzoic acid Traditional Name: 2-[(9S,9aS)-6-(ethylamino)-3-ethylimino-2,7-dimethyl-9,9a-dihydro-4H-xanthen-10-ium-9-yl]benzoic acid Formula: C26H29N2O3+ MolecularWeight: 417.52006

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCNC1=C(C=C2C(C3C=C(C(=NCC)CC3=[O+]C2=C1)C)C4=CC=CC=C4C(=O)O)C

Isomeric SMILES

CCNC1=C(C=C2[C@@H]([C@@H]3C=C(C(=NCC)CC3=[O+]C2=C1)C)C4=CC=CC=C4C(=O)O)C

InChI

InChI=1S/C26H28N2O3/c1-5-27-21-13-23-19(11-15(21)3)25(17-9-7-8-10-18(17)26(29)30)20-12-16(4)22(28-6-2)14-24(20)31-23/h7-13,20,25,27H,5-6,14H2,1-4H3/p+1/t20-,25+/m1/s1