6-[2-[(1E,3E)-4-phenylazanylbuta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid

Systemtic Name: 6-[2-[(1E,3E)-4-phenylazanylbuta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid Openeye Name: 6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid CAS Name: 6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid IUPAC Name: 6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid Traditional Name: 6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]hexanoic acid Formula: C23H25N2O2S+ MolecularWeight: 393.5218

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)NC=CC=CC2=[N+](C3=CC=CC=C3S2)CCCCCC(=O)O

Isomeric SMILES

C1=CC=C(C=C1)N/C=C/C=C/C2=[N+](C3=CC=CC=C3S2)CCCCCC(=O)O

InChI

InChI=1S/C23H24N2O2S/c26-23(27)16-5-2-10-18-25-20-13-6-7-14-21(20)28-22(25)15-8-9-17-24-19-11-3-1-4-12-19/h1,3-4,6-9,11-15,17H,2,5,10,16,18H2,(H,26,27)/p+1