About bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid
bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid (PubChem CID 161460635) has the molecular formula C70H98N2O16
and a molecular weight of 1223.55 g/mol. Its IUPAC name is bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid.
Molecular Properties
| Compound Name | bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid |
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| PubChem CID | 161460635 |
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| Molecular Formula | C70H98N2O16 |
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| Molecular Weight | 1223.55 g/mol |
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| Exact Mass | 1222.69 |
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| IUPAC Name | bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid |
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| SMILES | CN(CCOC(=O)CCCCCCCCC(=O)OCCN(C)C(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1)C(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1.O=C(O)CCCCCCCCCCC(=O)O |
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| InChI | InChI=1S/C58H76N2O12.C12H22O4/c1-55(2,67)51(63)43-27-19-39(20-28-43)49(40-21-29-44(30-22-40)52(64)56(3,4)68)59(9)35-37-71-47(61)17-15-13-11-12-14-16-18-48(62)72-38-36-60(10)50(41-23-31-45(32-24-41)53(65)57(5,6)69)42-25-33-46(34-26-42)54(66)58(7,8)70;13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h19-34,49-50,67-70H,11-18,35-38H2,1-10H3;1-10H2,(H,13,14)(H,15,16) |
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| InChIKey | WBTIOZUMWVXTHG-UHFFFAOYSA-N |
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| XLogP | 11.51 |
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| TPSA | 282.88 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 40 |
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| Heavy Atoms | 88 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
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| MW ≤ 500 | 1223.55 |
| LogP ≤ 5 | 11.51 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid?
The IUPAC name of bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid (CID 161460635) is bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid.
What is the SMILES notation for bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid?
The canonical SMILES for bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid is CN(CCOC(=O)CCCCCCCCC(=O)OCCN(C)C(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1)C(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1.O=C(O)CCCCCCCCCCC(=O)O.
What is the InChIKey of bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid?
The InChIKey is WBTIOZUMWVXTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H76N2O12.C12H22O4/c1-55(2,67)51(63)43-27-19-39(20-28-43)49(40-21-29-44(30-22-40)52(64)56(3,4)68)59(9)35-37-71-47(61)17-15-13-11-12-14-16-18-48(62)72-38-36-60(10)50(41-23-31-45(32-24-41)53(65)57(5,6)69)42-25-33-46(34-26-42)54(66)58(7,8)70;13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h19-34,49-50,67-70H,11-18,35-38H2,1-10H3;1-10H2,(H,13,14)(H,15,16).
What are the key properties of bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid?
bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid has a molecular weight of 1223.55 g/mol, XLogP of 11.51, 40 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid is sourced from PubChem (CID 161460635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).