[3-[5-(3-bromanylpropyl)-1,3,4-thiadiazol-2-yl]-2-oxidanylidene-1-prop-2-ynyl-1,3-diazinan-4-yl]oxycarbonyl-dihexyl-phenyl-azanium

Systemtic Name: [3-[5-(3-bromanylpropyl)-1,3,4-thiadiazol-2-yl]-2-oxidanylidene-1-prop-2-ynyl-1,3-diazinan-4-yl]oxycarbonyl-dihexyl-phenyl-azanium Openeye Name: [3-[5-(3-bromopropyl)-1,3,4-thiadiazol-2-yl]-2-oxo-1-prop-2-ynyl-hexahydropyrimidin-4-yl]oxycarbonyl-dihexyl-phenyl-ammonium CAS Name: [[3-[5-(3-bromopropyl)-1,3,4-thiadiazol-2-yl]-2-oxo-1-prop-2-ynyl-1,3-diazinan-4-yl]oxy-oxomethyl]-dihexyl-phenylammonium IUPAC Name: [3-[5-(3-bromopropyl)-1,3,4-thiadiazol-2-yl]-2-oxo-1-prop-2-ynyl-1,3-diazinan-4-yl]oxycarbonyl-dihexyl-phenylazanium Traditional Name: [3-[5-(3-bromopropyl)-1,3,4-thiadiazol-2-yl]-2-keto-1-propargyl-hexahydropyrimidin-4-yl]oxycarbonyl-dihexyl-phenyl-ammonium Formula: C31H45BrN5O3S+ MolecularWeight: 647.6897

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC[N+](CCCCCC)(C1=CC=CC=C1)C(=O)OC2CCN(C(=O)N2C3=NN=C(S3)CCCBr)CC#C

Isomeric SMILES

CCCCCC[N+](CCCCCC)(C1=CC=CC=C1)C(=O)OC2CCN(C(=O)N2C3=NN=C(S3)CCCBr)CC#C

InChI

InChI=1S/C31H45BrN5O3S/c1-4-7-9-14-24-37(25-15-10-8-5-2,26-17-12-11-13-18-26)31(39)40-28-20-23-35(22-6-3)30(38)36(28)29-34-33-27(41-29)19-16-21-32/h3,11-13,17-18,28H,4-5,7-10,14-16,19-25H2,1-2H3/q+1