About sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate
sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate (PubChem CID 102118611) has the molecular formula C18H33N2NaO11
and a molecular weight of 476.46 g/mol. Its IUPAC name is sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate.
Molecular Properties
| Compound Name | sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate |
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| PubChem CID | 102118611 |
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| Molecular Formula | C18H33N2NaO11 |
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| Molecular Weight | 476.46 g/mol |
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| Exact Mass | 476.20 |
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| IUPAC Name | sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate |
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| SMILES | CC(O)CON(CCN(OCC(C)O)OCC(C)OC(=O)/C=C\C(=O)[O-])OCC(C)O.[Na+] |
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| InChI | InChI=1S/C18H34N2O11.Na/c1-13(21)9-27-19(28-10-14(2)22)7-8-20(29-11-15(3)23)30-12-16(4)31-18(26)6-5-17(24)25;/h5-6,13-16,21-23H,7-12H2,1-4H3,(H,24,25);/q;+1/p-1/b6-5-; |
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| InChIKey | DEDNAVIBQLVBIR-YSMBQZINSA-M |
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| XLogP | -5.30 |
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| TPSA | 170.52 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 476.46 |
| LogP ≤ 5 | -5.30 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate?
The IUPAC name of sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate (CID 102118611) is sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate.
What is the SMILES notation for sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate?
The canonical SMILES for sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate is CC(O)CON(CCN(OCC(C)O)OCC(C)OC(=O)/C=C\C(=O)[O-])OCC(C)O.[Na+].
What is the InChIKey of sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate?
The InChIKey is DEDNAVIBQLVBIR-YSMBQZINSA-M. The full InChI is InChI=1S/C18H34N2O11.Na/c1-13(21)9-27-19(28-10-14(2)22)7-8-20(29-11-15(3)23)30-12-16(4)31-18(26)6-5-17(24)25;/h5-6,13-16,21-23H,7-12H2,1-4H3,(H,24,25);/q;+1/p-1/b6-5-;.
What are the key properties of sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate?
sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate has a molecular weight of 476.46 g/mol, XLogP of -5.30, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-4-[1-[2-[bis(2-hydroxypropoxy)amino]ethyl-(2-hydroxypropoxy)amino]oxypropan-2-yloxy]-4-oxobut-2-enoate is sourced from PubChem (CID 102118611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).