2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butyl-(trifluoromethylsulfonyl)azanide;2,3-bis[(2,3,5-triiodobenzoyl)oxy]propyl-(trifluoromethylsulfonyl)azanide;[2-methyl-3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]azanide;trifluoromethylsulfonyl-[2-(2,4,6-triiodophenoxy)ethyl]azanide

C87H54F15I27N5O27S5-5 — CID 163505381

IUPAC2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butyl-(trifluoromethylsulfonyl)azanide;2,3-bis[(2,3,5-triiodobenzoyl)oxy]propyl-(trifluoromethylsulfonyl)azanide;[2-methyl-3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]azanide;trifluoromethylsulfonyl-[2-(2,4,6-triiodophenoxy)ethyl]azanide
SMILESCC(C[N-]S(=O)(=O)C(F)(F)F)(COC(=O)c1cc(I)cc(I)c1I)COC(=O)c1cc(I)cc(I)c1I.CCC(C[N-]S(=O)(=O)C(F)(F)F)(COC(=O)c1cc(I)cc(I)c1I)COC(=O)c1cc(I)cc(I)c1I.O=C(OCC(C[N-]S(=O)(=O)C(F)(F)F)COC(=O)c1cc(I)cc(I)c1I)c1cc(I)cc(I)c1I.O=C(OCC(C[N-]S(=O)(=O)C(F)(F)F)OC(=O)c1cc(I)cc(I)c1I)c1cc(I)cc(I)c1I.O=S(=O)([N-]CCOc1c(I)cc(I)cc1I)C(F)(F)F
InChIInChI=1S/C21H15F3I6NO6S.C20H13F3I6NO6S.C19H11F3I6NO6S.C18H9F3I6NO6S.C9H6F3I3NO3S/c1-2-20(7-31-38(34,35)21(22,23)24,8-36-18(32)12-3-10(25)5-14(27)16(12)29)9-37-19(33)13-4-11(26)6-15(28)17(13)30;1-19(6-30-37(33,34)20(21,22)23,7-35-17(31)11-2-9(24)4-13(26)15(11)28)8-36-18(32)12-3-10(25)5-14(27)16(12)29;20-19(21,22)36(32,33)29-5-8(6-34-17(30)11-1-9(23)3-13(25)15(11)27)7-35-18(31)12-2-10(24)4-14(26)16(12)28;19-18(20,21)35(31,32)28-5-9(34-17(30)11-2-8(23)4-13(25)15(11)27)6-33-16(29)10-1-7(22)3-12(24)14(10)26;10-9(11,12)20(17,18)16-1-2-19-8-6(14)3-5(13)4-7(8)15/h3-6H,2,7-9H2,1H3;2-5H,6-8H2,1H3;1-4,8H,5-7H2;1-4,9H,5-6H2;3-4H,1-2H2/q5*-1
InChIKeyCYDOLFVJPQQBET-UHFFFAOYSA-N
MW5473.11 g/mol
LogP33.70
Rot. Bonds41

About 2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butyl-(trifluoromethylsulfonyl)azanide;2,3-bis[(2,3,5-triiodobenzoyl)oxy]propyl-(trifluoromethylsulfonyl)azanide;[2-methyl-3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]azanide;trifluoromethylsulfonyl-[2-(2,4,6-triiodophenoxy)ethyl]azanide

2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butyl-(trifluoromethylsulfonyl)azanide;2,3-bis[(2,3,5-triiodobenzoyl)oxy]propyl-(trifluoromethylsulfonyl)azanide;[2-methyl-3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]azanide;trifluoromethylsulfonyl-[2-(2,4,6-triiodophenoxy)ethyl]azanide (PubChem CID 163505381) has the molecular formula C87H54F15I27N5O27S5-5 and a molecular weight of 5473.11 g/mol. Its IUPAC name is 2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butyl-(trifluoromethylsulfonyl)azanide;2,3-bis[(2,3,5-triiodobenzoyl)oxy]propyl-(trifluoromethylsulfonyl)azanide;[2-methyl-3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]azanide;trifluoromethylsulfonyl-[2-(2,4,6-triiodophenoxy)ethyl]azanide.

Molecular Properties

Compound Name2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butyl-(trifluoromethylsulfonyl)azanide;2,3-bis[(2,3,5-triiodobenzoyl)oxy]propyl-(trifluoromethylsulfonyl)azanide;[2-methyl-3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]azanide;trifluoromethylsulfonyl-[2-(2,4,6-triiodophenoxy)ethyl]azanide
PubChem CID163505381
Molecular FormulaC87H54F15I27N5O27S5-5
Molecular Weight5473.11 g/mol
Exact Mass5471.56
IUPAC Name2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butyl-(trifluoromethylsulfonyl)azanide;2,3-bis[(2,3,5-triiodobenzoyl)oxy]propyl-(trifluoromethylsulfonyl)azanide;[2-methyl-3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]azanide;trifluoromethylsulfonyl-[2-(2,4,6-triiodophenoxy)ethyl]azanide
SMILESCC(C[N-]S(=O)(=O)C(F)(F)F)(COC(=O)c1cc(I)cc(I)c1I)COC(=O)c1cc(I)cc(I)c1I.CCC(C[N-]S(=O)(=O)C(F)(F)F)(COC(=O)c1cc(I)cc(I)c1I)COC(=O)c1cc(I)cc(I)c1I.O=C(OCC(C[N-]S(=O)(=O)C(F)(F)F)COC(=O)c1cc(I)cc(I)c1I)c1cc(I)cc(I)c1I.O=C(OCC(C[N-]S(=O)(=O)C(F)(F)F)OC(=O)c1cc(I)cc(I)c1I)c1cc(I)cc(I)c1I.O=S(=O)([N-]CCOc1c(I)cc(I)cc1I)C(F)(F)F
InChIInChI=1S/C21H15F3I6NO6S.C20H13F3I6NO6S.C19H11F3I6NO6S.C18H9F3I6NO6S.C9H6F3I3NO3S/c1-2-20(7-31-38(34,35)21(22,23)24,8-36-18(32)12-3-10(25)5-14(27)16(12)29)9-37-19(33)13-4-11(26)6-15(28)17(13)30;1-19(6-30-37(33,34)20(21,22)23,7-35-17(31)11-2-9(24)4-13(26)15(11)28)8-36-18(32)12-3-10(25)5-14(27)16(12)29;20-19(21,22)36(32,33)29-5-8(6-34-17(30)11-1-9(23)3-13(25)15(11)27)7-35-18(31)12-2-10(24)4-14(26)16(12)28;19-18(20,21)35(31,32)28-5-9(34-17(30)11-2-8(23)4-13(25)15(11)27)6-33-16(29)10-1-7(22)3-12(24)14(10)26;10-9(11,12)20(17,18)16-1-2-19-8-6(14)3-5(13)4-7(8)15/h3-6H,2,7-9H2,1H3;2-5H,6-8H2,1H3;1-4,8H,5-7H2;1-4,9H,5-6H2;3-4H,1-2H2/q5*-1
InChIKeyCYDOLFVJPQQBET-UHFFFAOYSA-N
XLogP33.70
TPSA460.83 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds41
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005473.11
LogP ≤ 533.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butyl-(trifluoromethylsulfonyl)azanide;2,3-bis[(2,3,5-triiodobenzoyl)oxy]propyl-(trifluoromethylsulfonyl)azanide;[2-methyl-3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]azanide;trifluoromethylsulfonyl-[2-(2,4,6-triiodophenoxy)ethyl]azanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butyl-(trifluoromethylsulfonyl)azanide;2,3-bis[(2,3,5-triiodobenzoyl)oxy]propyl-(trifluoromethylsulfonyl)azanide;[2-methyl-3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]azanide;trifluoromethylsulfonyl-[2-(2,4,6-triiodophenoxy)ethyl]azanide?
The IUPAC name of 2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butyl-(trifluoromethylsulfonyl)azanide;2,3-bis[(2,3,5-triiodobenzoyl)oxy]propyl-(trifluoromethylsulfonyl)azanide;[2-methyl-3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]azanide;trifluoromethylsulfonyl-[2-(2,4,6-triiodophenoxy)ethyl]azanide (CID 163505381) is 2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butyl-(trifluoromethylsulfonyl)azanide;2,3-bis[(2,3,5-triiodobenzoyl)oxy]propyl-(trifluoromethylsulfonyl)azanide;[2-methyl-3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]azanide;trifluoromethylsulfonyl-[2-(2,4,6-triiodophenoxy)ethyl]azanide.
What is the SMILES notation for 2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butyl-(trifluoromethylsulfonyl)azanide;2,3-bis[(2,3,5-triiodobenzoyl)oxy]propyl-(trifluoromethylsulfonyl)azanide;[2-methyl-3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]azanide;trifluoromethylsulfonyl-[2-(2,4,6-triiodophenoxy)ethyl]azanide?
The canonical SMILES for 2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butyl-(trifluoromethylsulfonyl)azanide;2,3-bis[(2,3,5-triiodobenzoyl)oxy]propyl-(trifluoromethylsulfonyl)azanide;[2-methyl-3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]azanide;trifluoromethylsulfonyl-[2-(2,4,6-triiodophenoxy)ethyl]azanide is CC(C[N-]S(=O)(=O)C(F)(F)F)(COC(=O)c1cc(I)cc(I)c1I)COC(=O)c1cc(I)cc(I)c1I.CCC(C[N-]S(=O)(=O)C(F)(F)F)(COC(=O)c1cc(I)cc(I)c1I)COC(=O)c1cc(I)cc(I)c1I.O=C(OCC(C[N-]S(=O)(=O)C(F)(F)F)COC(=O)c1cc(I)cc(I)c1I)c1cc(I)cc(I)c1I.O=C(OCC(C[N-]S(=O)(=O)C(F)(F)F)OC(=O)c1cc(I)cc(I)c1I)c1cc(I)cc(I)c1I.O=S(=O)([N-]CCOc1c(I)cc(I)cc1I)C(F)(F)F.
What is the InChIKey of 2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butyl-(trifluoromethylsulfonyl)azanide;2,3-bis[(2,3,5-triiodobenzoyl)oxy]propyl-(trifluoromethylsulfonyl)azanide;[2-methyl-3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]azanide;trifluoromethylsulfonyl-[2-(2,4,6-triiodophenoxy)ethyl]azanide?
The InChIKey is CYDOLFVJPQQBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3I6NO6S.C20H13F3I6NO6S.C19H11F3I6NO6S.C18H9F3I6NO6S.C9H6F3I3NO3S/c1-2-20(7-31-38(34,35)21(22,23)24,8-36-18(32)12-3-10(25)5-14(27)16(12)29)9-37-19(33)13-4-11(26)6-15(28)17(13)30;1-19(6-30-37(33,34)20(21,22)23,7-35-17(31)11-2-9(24)4-13(26)15(11)28)8-36-18(32)12-3-10(25)5-14(27)16(12)29;20-19(21,22)36(32,33)29-5-8(6-34-17(30)11-1-9(23)3-13(25)15(11)27)7-35-18(31)12-2-10(24)4-14(26)16(12)28;19-18(20,21)35(31,32)28-5-9(34-17(30)11-2-8(23)4-13(25)15(11)27)6-33-16(29)10-1-7(22)3-12(24)14(10)26;10-9(11,12)20(17,18)16-1-2-19-8-6(14)3-5(13)4-7(8)15/h3-6H,2,7-9H2,1H3;2-5H,6-8H2,1H3;1-4,8H,5-7H2;1-4,9H,5-6H2;3-4H,1-2H2/q5*-1.
What are the key properties of 2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butyl-(trifluoromethylsulfonyl)azanide;2,3-bis[(2,3,5-triiodobenzoyl)oxy]propyl-(trifluoromethylsulfonyl)azanide;[2-methyl-3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]azanide;trifluoromethylsulfonyl-[2-(2,4,6-triiodophenoxy)ethyl]azanide?
2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butyl-(trifluoromethylsulfonyl)azanide;2,3-bis[(2,3,5-triiodobenzoyl)oxy]propyl-(trifluoromethylsulfonyl)azanide;[2-methyl-3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]azanide;trifluoromethylsulfonyl-[2-(2,4,6-triiodophenoxy)ethyl]azanide has a molecular weight of 5473.11 g/mol, XLogP of 33.70, 41 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butyl-(trifluoromethylsulfonyl)azanide;2,3-bis[(2,3,5-triiodobenzoyl)oxy]propyl-(trifluoromethylsulfonyl)azanide;[2-methyl-3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[3-(2,3,5-triiodobenzoyl)oxy-2-[(2,3,5-triiodobenzoyl)oxymethyl]propyl]azanide;trifluoromethylsulfonyl-[2-(2,4,6-triiodophenoxy)ethyl]azanide is sourced from PubChem (CID 163505381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).