[2-(3-chloranylpropyl)-3-oxidanidyl-3-(5-prop-2-enyl-1,3,4-thiadiazol-2-yl)imidazolidin-3-ium-4-yl] 4-hexylthiophene-2-carboxylate

Systemtic Name: [2-(3-chloranylpropyl)-3-oxidanidyl-3-(5-prop-2-enyl-1,3,4-thiadiazol-2-yl)imidazolidin-3-ium-4-yl] 4-hexylthiophene-2-carboxylate Openeye Name: [3-(5-allyl-1,3,4-thiadiazol-2-yl)-2-(3-chloropropyl)-3-oxido-imidazolidin-3-ium-4-yl] 4-hexylthiophene-2-carboxylate CAS Name: 4-hexyl-2-thiophenecarboxylic acid [2-(3-chloropropyl)-3-oxido-3-(5-prop-2-enyl-1,3,4-thiadiazol-2-yl)-4-imidazolidin-3-iumyl] ester IUPAC Name: [2-(3-chloropropyl)-3-oxido-3-(5-prop-2-enyl-1,3,4-thiadiazol-2-yl)imidazolidin-3-ium-4-yl] 4-hexylthiophene-2-carboxylate Traditional Name: 4-hexylthiophene-2-carboxylic acid [3-(5-allyl-1,3,4-thiadiazol-2-yl)-2-(3-chloropropyl)-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C22H31ClN4O3S2 MolecularWeight: 499.08954

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CSC(=C1)C(=O)OC2CNC([N+]2(C3=NN=C(S3)CC=C)[O-])CCCCl

Isomeric SMILES

CCCCCCC1=CSC(=C1)C(=O)OC2CNC([N+]2(C3=NN=C(S3)CC=C)[O-])CCCCl

InChI

InChI=1S/C22H31ClN4O3S2/c1-3-5-6-7-10-16-13-17(31-15-16)21(28)30-20-14-24-18(11-8-12-23)27(20,29)22-26-25-19(32-22)9-4-2/h4,13,15,18,20,24H,2-3,5-12,14H2,1H3