About [1-[2-[2-[2-[2-[ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propan-2-ylidene]osmium
[1-[2-[2-[2-[2-[ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propan-2-ylidene]osmium (PubChem CID 155721236) has the molecular formula C35H51N5O7OsS2
and a molecular weight of 908.18 g/mol. Its IUPAC name is [1-[2-[2-[2-[2-[ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propan-2-ylidene]osmium.
Molecular Properties
| Compound Name | [1-[2-[2-[2-[2-[ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propan-2-ylidene]osmium |
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| PubChem CID | 155721236 |
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| Molecular Formula | C35H51N5O7OsS2 |
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| Molecular Weight | 908.18 g/mol |
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| Exact Mass | 909.28 |
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| IUPAC Name | [1-[2-[2-[2-[2-[ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propan-2-ylidene]osmium |
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| SMILES | CCN(CCOCCOCCN(CCOCC(=[Os])CSCCCCCN=C=S)Cc1cccc(C(=O)OC)n1)Cc1cccc(C(=O)OC)n1 |
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| InChI | InChI=1S/C35H51N5O7S2.Os/c1-4-39(27-30-11-8-13-32(37-30)34(41)43-2)16-20-46-23-24-47-22-18-40(28-31-12-9-14-33(38-31)35(42)44-3)17-21-45-19-10-26-49-25-7-5-6-15-36-29-48;/h8-9,11-14H,4-7,15-28H2,1-3H3; |
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| InChIKey | UMUYIBMHHKYAJB-UHFFFAOYSA-N |
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| XLogP | 4.15 |
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| TPSA | 124.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 29 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 908.18 |
| LogP ≤ 5 | 4.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[2-[2-[2-[2-[ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propan-2-ylidene]osmium?
The IUPAC name of [1-[2-[2-[2-[2-[ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propan-2-ylidene]osmium (CID 155721236) is [1-[2-[2-[2-[2-[ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propan-2-ylidene]osmium.
What is the SMILES notation for [1-[2-[2-[2-[2-[ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propan-2-ylidene]osmium?
The canonical SMILES for [1-[2-[2-[2-[2-[ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propan-2-ylidene]osmium is CCN(CCOCCOCCN(CCOCC(=[Os])CSCCCCCN=C=S)Cc1cccc(C(=O)OC)n1)Cc1cccc(C(=O)OC)n1.
What is the InChIKey of [1-[2-[2-[2-[2-[ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propan-2-ylidene]osmium?
The InChIKey is UMUYIBMHHKYAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N5O7S2.Os/c1-4-39(27-30-11-8-13-32(37-30)34(41)43-2)16-20-46-23-24-47-22-18-40(28-31-12-9-14-33(38-31)35(42)44-3)17-21-45-19-10-26-49-25-7-5-6-15-36-29-48;/h8-9,11-14H,4-7,15-28H2,1-3H3;.
What are the key properties of [1-[2-[2-[2-[2-[ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propan-2-ylidene]osmium?
[1-[2-[2-[2-[2-[ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propan-2-ylidene]osmium has a molecular weight of 908.18 g/mol, XLogP of 4.15, 29 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-[2-[2-[ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-(5-isothiocyanatopentylsulfanyl)propan-2-ylidene]osmium is sourced from PubChem (CID 155721236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).