1,4-dioxane; methyl 4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]-3,5-bis(iodanyl)benzoate

Systemtic Name: 1,4-dioxane; methyl 4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]-3,5-bis(iodanyl)benzoate Openeye Name: 1,4-dioxane; methyl 4-[[4,6-bis(isopropylamino)-1,3,5-triazin-2-yl]oxy]-3,5-diiodo-benzoate CAS Name: 4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]-3,5-diiodobenzoic acid methyl ester; 1,4-dioxane IUPAC Name: 1,4-dioxane; methyl 4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]-3,5-diiodobenzoate Traditional Name: 4-[[4,6-bis(isopropylamino)-s-triazin-2-yl]oxy]-3,5-diiodo-benzoic acid methyl ester; 1,4-dioxane Formula: C21H29I2N5O5 MolecularWeight: 685.2944

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC1=NC(=NC(=N1)OC2=C(C=C(C=C2I)C(=O)OC)I)NC(C)C.C1COCCO1

Isomeric SMILES

CC(C)NC1=NC(=NC(=N1)OC2=C(C=C(C=C2I)C(=O)OC)I)NC(C)C.C1COCCO1

InChI

InChI=1S/C17H21I2N5O3.C4H8O2/c1-8(2)20-15-22-16(21-9(3)4)24-17(23-15)27-13-11(18)6-10(7-12(13)19)14(25)26-5;1-2-6-4-3-5-1/h6-9H,1-5H3,(H2,20,21,22,23,24);1-4H2