About 2-[[2-[bis[2-(diethylamino)ethyl]carbamoyl]-5-methylphenyl]disulfanyl]-N,N-bis[2-(diethylamino)ethyl]-4-methylbenzamide
2-[[2-[bis[2-(diethylamino)ethyl]carbamoyl]-5-methylphenyl]disulfanyl]-N,N-bis[2-(diethylamino)ethyl]-4-methylbenzamide (PubChem CID 54483767) has the molecular formula C40H68N6O2S2
and a molecular weight of 729.16 g/mol. Its IUPAC name is 2-[[2-[bis[2-(diethylamino)ethyl]carbamoyl]-5-methylphenyl]disulfanyl]-N,N-bis[2-(diethylamino)ethyl]-4-methylbenzamide.
Molecular Properties
| Compound Name | 2-[[2-[bis[2-(diethylamino)ethyl]carbamoyl]-5-methylphenyl]disulfanyl]-N,N-bis[2-(diethylamino)ethyl]-4-methylbenzamide |
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| PubChem CID | 54483767 |
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| Molecular Formula | C40H68N6O2S2 |
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| Molecular Weight | 729.16 g/mol |
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| Exact Mass | 728.48 |
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| IUPAC Name | 2-[[2-[bis[2-(diethylamino)ethyl]carbamoyl]-5-methylphenyl]disulfanyl]-N,N-bis[2-(diethylamino)ethyl]-4-methylbenzamide |
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| SMILES | CCN(CC)CCN(CCN(CC)CC)C(=O)c1ccc(C)cc1SSc1cc(C)ccc1C(=O)N(CCN(CC)CC)CCN(CC)CC |
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| InChI | InChI=1S/C40H68N6O2S2/c1-11-41(12-2)23-27-45(28-24-42(13-3)14-4)39(47)35-21-19-33(9)31-37(35)49-50-38-32-34(10)20-22-36(38)40(48)46(29-25-43(15-5)16-6)30-26-44(17-7)18-8/h19-22,31-32H,11-18,23-30H2,1-10H3 |
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| InChIKey | XQVSIRUCUGFUMB-UHFFFAOYSA-N |
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| XLogP | 7.35 |
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| TPSA | 53.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 25 |
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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 | 729.16 |
| LogP ≤ 5 | 7.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'disulphide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[bis[2-(diethylamino)ethyl]carbamoyl]-5-methylphenyl]disulfanyl]-N,N-bis[2-(diethylamino)ethyl]-4-methylbenzamide?
The IUPAC name of 2-[[2-[bis[2-(diethylamino)ethyl]carbamoyl]-5-methylphenyl]disulfanyl]-N,N-bis[2-(diethylamino)ethyl]-4-methylbenzamide (CID 54483767) is 2-[[2-[bis[2-(diethylamino)ethyl]carbamoyl]-5-methylphenyl]disulfanyl]-N,N-bis[2-(diethylamino)ethyl]-4-methylbenzamide.
What is the SMILES notation for 2-[[2-[bis[2-(diethylamino)ethyl]carbamoyl]-5-methylphenyl]disulfanyl]-N,N-bis[2-(diethylamino)ethyl]-4-methylbenzamide?
The canonical SMILES for 2-[[2-[bis[2-(diethylamino)ethyl]carbamoyl]-5-methylphenyl]disulfanyl]-N,N-bis[2-(diethylamino)ethyl]-4-methylbenzamide is CCN(CC)CCN(CCN(CC)CC)C(=O)c1ccc(C)cc1SSc1cc(C)ccc1C(=O)N(CCN(CC)CC)CCN(CC)CC.
What is the InChIKey of 2-[[2-[bis[2-(diethylamino)ethyl]carbamoyl]-5-methylphenyl]disulfanyl]-N,N-bis[2-(diethylamino)ethyl]-4-methylbenzamide?
The InChIKey is XQVSIRUCUGFUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68N6O2S2/c1-11-41(12-2)23-27-45(28-24-42(13-3)14-4)39(47)35-21-19-33(9)31-37(35)49-50-38-32-34(10)20-22-36(38)40(48)46(29-25-43(15-5)16-6)30-26-44(17-7)18-8/h19-22,31-32H,11-18,23-30H2,1-10H3.
What are the key properties of 2-[[2-[bis[2-(diethylamino)ethyl]carbamoyl]-5-methylphenyl]disulfanyl]-N,N-bis[2-(diethylamino)ethyl]-4-methylbenzamide?
2-[[2-[bis[2-(diethylamino)ethyl]carbamoyl]-5-methylphenyl]disulfanyl]-N,N-bis[2-(diethylamino)ethyl]-4-methylbenzamide has a molecular weight of 729.16 g/mol, XLogP of 7.35, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis[2-(diethylamino)ethyl]carbamoyl]-5-methylphenyl]disulfanyl]-N,N-bis[2-(diethylamino)ethyl]-4-methylbenzamide is sourced from PubChem (CID 54483767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).