About 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+)
2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+) (PubChem CID 158693454) has the molecular formula C34H58GdN3O6+2
and a molecular weight of 762.10 g/mol. Its IUPAC name is 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+).
Molecular Properties
| Compound Name | 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+) |
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| PubChem CID | 158693454 |
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| Molecular Formula | C34H58GdN3O6+2 |
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| Molecular Weight | 762.10 g/mol |
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| Exact Mass | 762.36 |
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| IUPAC Name | 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+) |
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| SMILES | CCCN(CC)C(CCCCCCCCCCCc1ccccc1)CN(CCN(CC(=O)OC)CC(=O)OC)CC(=O)[O-].[Gd+3] |
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| InChI | InChI=1S/C34H59N3O6.Gd/c1-5-23-37(6-2)31(22-18-13-11-9-7-8-10-12-15-19-30-20-16-14-17-21-30)26-35(27-32(38)39)24-25-36(28-33(40)42-3)29-34(41)43-4;/h14,16-17,20-21,31H,5-13,15,18-19,22-29H2,1-4H3,(H,38,39);/q;+3/p-1 |
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| InChIKey | IGQIEXWHPTXEKY-UHFFFAOYSA-M |
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| XLogP | 3.93 |
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| TPSA | 102.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 27 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 762.10 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+)?
The IUPAC name of 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+) (CID 158693454) is 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+).
What is the SMILES notation for 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+)?
The canonical SMILES for 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+) is CCCN(CC)C(CCCCCCCCCCCc1ccccc1)CN(CCN(CC(=O)OC)CC(=O)OC)CC(=O)[O-].[Gd+3].
What is the InChIKey of 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+)?
The InChIKey is IGQIEXWHPTXEKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H59N3O6.Gd/c1-5-23-37(6-2)31(22-18-13-11-9-7-8-10-12-15-19-30-20-16-14-17-21-30)26-35(27-32(38)39)24-25-36(28-33(40)42-3)29-34(41)43-4;/h14,16-17,20-21,31H,5-13,15,18-19,22-29H2,1-4H3,(H,38,39);/q;+3/p-1.
What are the key properties of 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+)?
2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+) has a molecular weight of 762.10 g/mol, XLogP of 3.93, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-[2-[ethyl(propyl)amino]-13-phenyltridecyl]amino]acetate;gadolinium(3+) is sourced from PubChem (CID 158693454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).