ethyl 2-azanyl-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,3-thiazole-5-carboxylate

Systemtic Name: ethyl 2-azanyl-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,3-thiazole-5-carboxylate Openeye Name: ethyl 2-amino-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]thiazole-5-carboxylate CAS Name: 2-amino-4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-5-thiazolecarboxylic acid ethyl ester IUPAC Name: ethyl 2-amino-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-1,3-thiazole-5-carboxylate Traditional Name: 2-amino-4-(4-piperonylpiperazin-4-ium-1-yl)thiazole-5-carboxylic acid ethyl ester Formula: C18H23N4O4S+ MolecularWeight: 391.46462

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N=C(S1)N)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CCOC(=O)C1=C(N=C(S1)N)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C18H22N4O4S/c1-2-24-17(23)15-16(20-18(19)27-15)22-7-5-21(6-8-22)10-12-3-4-13-14(9-12)26-11-25-13/h3-4,9H,2,5-8,10-11H2,1H3,(H2,19,20)/p+1