2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate

C82H78I8N9O36-15 — CID 162174069

IUPAC2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
SMILESCc1cc(Oc2c(I)cc(CC(C(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])cc2I)ccc1O.O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-])CC(=O)[O-].O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])C(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C28H33I2N3O12.C27H29I4N3O12.C27H31I2N3O12/c1-16-8-18(2-3-22(16)34)45-27-19(29)9-17(10-20(27)30)11-21(28(43)44)33(6-4-31(12-23(35)36)13-24(37)38)7-5-32(14-25(39)40)15-26(41)42;28-16-8-15(9-17(29)25(16)43)46-26-18(30)5-14(6-19(26)31)7-20(27(44)45)34(3-1-32(10-21(35)36)11-22(37)38)4-2-33(12-23(39)40)13-24(41)42;28-19-9-16(10-20(29)26(19)44-18-3-1-17(33)2-4-18)11-21(27(42)43)32(7-5-30(12-22(34)35)13-23(36)37)8-6-31(14-24(38)39)15-25(40)41/h2-3,8-10,21,34H,4-7,11-15H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44);5-6,8-9,20,43H,1-4,7,10-13H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,44,45);1-4,9-10,21,33H,5-8,11-15H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)/p-15
InChIKeyZODUEIPNWAACFK-UHFFFAOYSA-A
MW2780.78 g/mol
LogP-13.60
Rot. Bonds60

About 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate

2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate (PubChem CID 162174069) has the molecular formula C82H78I8N9O36-15 and a molecular weight of 2780.78 g/mol. Its IUPAC name is 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate.

Molecular Properties

Compound Name2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
PubChem CID162174069
Molecular FormulaC82H78I8N9O36-15
Molecular Weight2780.78 g/mol
Exact Mass2779.70
IUPAC Name2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
SMILESCc1cc(Oc2c(I)cc(CC(C(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])cc2I)ccc1O.O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-])CC(=O)[O-].O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])C(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C28H33I2N3O12.C27H29I4N3O12.C27H31I2N3O12/c1-16-8-18(2-3-22(16)34)45-27-19(29)9-17(10-20(27)30)11-21(28(43)44)33(6-4-31(12-23(35)36)13-24(37)38)7-5-32(14-25(39)40)15-26(41)42;28-16-8-15(9-17(29)25(16)43)46-26-18(30)5-14(6-19(26)31)7-20(27(44)45)34(3-1-32(10-21(35)36)11-22(37)38)4-2-33(12-23(39)40)13-24(41)42;28-19-9-16(10-20(29)26(19)44-18-3-1-17(33)2-4-18)11-21(27(42)43)32(7-5-30(12-22(34)35)13-23(36)37)8-6-31(14-24(38)39)15-25(40)41/h2-3,8-10,21,34H,4-7,11-15H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44);5-6,8-9,20,43H,1-4,7,10-13H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,44,45);1-4,9-10,21,33H,5-8,11-15H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)/p-15
InChIKeyZODUEIPNWAACFK-UHFFFAOYSA-A
XLogP-13.60
TPSA719.49 Ų
H-Bond Donors3
H-Bond Acceptors45
Rotatable Bonds60
Heavy Atoms135
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002780.78
LogP ≤ 5-13.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate?
The IUPAC name of 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate (CID 162174069) is 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate.
What is the SMILES notation for 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate?
The canonical SMILES for 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate is Cc1cc(Oc2c(I)cc(CC(C(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])cc2I)ccc1O.O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-])CC(=O)[O-].O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])C(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate?
The InChIKey is ZODUEIPNWAACFK-UHFFFAOYSA-A. The full InChI is InChI=1S/C28H33I2N3O12.C27H29I4N3O12.C27H31I2N3O12/c1-16-8-18(2-3-22(16)34)45-27-19(29)9-17(10-20(27)30)11-21(28(43)44)33(6-4-31(12-23(35)36)13-24(37)38)7-5-32(14-25(39)40)15-26(41)42;28-16-8-15(9-17(29)25(16)43)46-26-18(30)5-14(6-19(26)31)7-20(27(44)45)34(3-1-32(10-21(35)36)11-22(37)38)4-2-33(12-23(39)40)13-24(41)42;28-19-9-16(10-20(29)26(19)44-18-3-1-17(33)2-4-18)11-21(27(42)43)32(7-5-30(12-22(34)35)13-23(36)37)8-6-31(14-24(38)39)15-25(40)41/h2-3,8-10,21,34H,4-7,11-15H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44);5-6,8-9,20,43H,1-4,7,10-13H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,44,45);1-4,9-10,21,33H,5-8,11-15H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)/p-15.
What are the key properties of 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate?
2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate has a molecular weight of 2780.78 g/mol, XLogP of -13.60, 60 rotatable bonds, 3 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-diiodophenyl]propanoate;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate is sourced from PubChem (CID 162174069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).