3-[6-hexyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-4-oxidanyl-7-oxidanylidene-5,6,8,8a-tetrahydrochromen-2-yl]propanoic acid

Systemtic Name: 3-[6-hexyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-4-oxidanyl-7-oxidanylidene-5,6,8,8a-tetrahydrochromen-2-yl]propanoic acid Openeye Name: 3-[6-hexyl-4-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-7-oxo-5,6,8,8a-tetrahydrochromen-2-yl]propanoic acid CAS Name: 3-[6-hexyl-4-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-7-oxo-5,6,8,8a-tetrahydro-1-benzopyran-2-yl]propanoic acid IUPAC Name: 3-[6-hexyl-4-hydroxy-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-7-oxo-5,6,8,8a-tetrahydrochromen-2-yl]propanoic acid Traditional Name: 3-[6-hexyl-4-hydroxy-7-keto-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-5,6,8,8a-tetrahydrochromen-2-yl]propionic acid Formula: C26H33N2O5+ MolecularWeight: 453.55062

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1CC2=C(C(=C(OC2CC1=O)CCC(=O)O)C3=[N+](C4=CC=CC=C4N3)C)O

Isomeric SMILES

CCCCCCC1CC2=C(C(=C(OC2CC1=O)CCC(=O)O)C3=[N+](C4=CC=CC=C4N3)C)O

InChI

InChI=1S/C26H32N2O5/c1-3-4-5-6-9-16-14-17-22(15-20(16)29)33-21(12-13-23(30)31)24(25(17)32)26-27-18-10-7-8-11-19(18)28(26)2/h7-8,10-11,16,22H,3-6,9,12-15H2,1-2H3,(H2,30,31,32)/p+1