2-[3-[(4-azanyl-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-(1H-indol-3-yl)propanoate

Systemtic Name: 2-[3-[(4-azanyl-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-(1H-indol-3-yl)propanoate Openeye Name: 2-[3-[(4-amino-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl 3-(1H-indol-3-yl)propanoate CAS Name: 3-(1H-indol-3-yl)propanoic acid 2-[3-[(4-amino-2-methyl-5-pyrimidin-1-iumyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethyl ester IUPAC Name: 2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-(1H-indol-3-yl)propanoate Traditional Name: 3-(1H-indol-3-yl)propionic acid 2-[3-[(4-amino-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl ester Formula: C23H27N5O2S+2 MolecularWeight: 437.55778

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC2=C[NH+]=C(N=C2N)C)CCOC(=O)CCC3=CNC4=CC=CC=C43

Isomeric SMILES

CC1=C(SC=[N+]1CC2=C[NH+]=C(N=C2N)C)CCOC(=O)CCC3=CNC4=CC=CC=C43

InChI

InChI=1S/C23H26N5O2S/c1-15-21(31-14-28(15)13-18-12-25-16(2)27-23(18)24)9-10-30-22(29)8-7-17-11-26-20-6-4-3-5-19(17)20/h3-6,11-12,14,26H,7-10,13H2,1-2H3,(H2,24,25,27)/q+1/p+1