About (E)-N-[1-(hexadecylamino)-4-[methyl-(N'-methylcarbamimidoyl)amino]-1-oxobutan-2-yl]octadec-9-enamide
(E)-N-[1-(hexadecylamino)-4-[methyl-(N'-methylcarbamimidoyl)amino]-1-oxobutan-2-yl]octadec-9-enamide (PubChem CID 59309537) has the molecular formula C41H81N5O2
and a molecular weight of 676.13 g/mol. Its IUPAC name is (E)-N-[1-(hexadecylamino)-4-[methyl-(N'-methylcarbamimidoyl)amino]-1-oxobutan-2-yl]octadec-9-enamide.
Molecular Properties
| Compound Name | (E)-N-[1-(hexadecylamino)-4-[methyl-(N'-methylcarbamimidoyl)amino]-1-oxobutan-2-yl]octadec-9-enamide |
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| PubChem CID | 59309537 |
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| Molecular Formula | C41H81N5O2 |
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| Molecular Weight | 676.13 g/mol |
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| Exact Mass | 675.64 |
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| IUPAC Name | (E)-N-[1-(hexadecylamino)-4-[methyl-(N'-methylcarbamimidoyl)amino]-1-oxobutan-2-yl]octadec-9-enamide |
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| SMILES | CCCCCCCC/C=C/CCCCCCCC(=O)NC(CCN(C)/C(N)=N/C)C(=O)NCCCCCCCCCCCCCCCC |
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| InChI | InChI=1S/C41H81N5O2/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(47)45-38(35-37-46(4)41(42)43-3)40(48)44-36-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h19,21,38H,5-18,20,22-37H2,1-4H3,(H2,42,43)(H,44,48)(H,45,47)/b21-19+ |
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| InChIKey | BNCXQOJSMMVKGO-XUTLUUPISA-N |
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| XLogP | 10.37 |
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| TPSA | 99.82 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 35 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 676.13 |
| LogP ≤ 5 | 10.37 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[1-(hexadecylamino)-4-[methyl-(N'-methylcarbamimidoyl)amino]-1-oxobutan-2-yl]octadec-9-enamide?
The IUPAC name of (E)-N-[1-(hexadecylamino)-4-[methyl-(N'-methylcarbamimidoyl)amino]-1-oxobutan-2-yl]octadec-9-enamide (CID 59309537) is (E)-N-[1-(hexadecylamino)-4-[methyl-(N'-methylcarbamimidoyl)amino]-1-oxobutan-2-yl]octadec-9-enamide.
What is the SMILES notation for (E)-N-[1-(hexadecylamino)-4-[methyl-(N'-methylcarbamimidoyl)amino]-1-oxobutan-2-yl]octadec-9-enamide?
The canonical SMILES for (E)-N-[1-(hexadecylamino)-4-[methyl-(N'-methylcarbamimidoyl)amino]-1-oxobutan-2-yl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)NC(CCN(C)/C(N)=N/C)C(=O)NCCCCCCCCCCCCCCCC.
What is the InChIKey of (E)-N-[1-(hexadecylamino)-4-[methyl-(N'-methylcarbamimidoyl)amino]-1-oxobutan-2-yl]octadec-9-enamide?
The InChIKey is BNCXQOJSMMVKGO-XUTLUUPISA-N. The full InChI is InChI=1S/C41H81N5O2/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(47)45-38(35-37-46(4)41(42)43-3)40(48)44-36-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h19,21,38H,5-18,20,22-37H2,1-4H3,(H2,42,43)(H,44,48)(H,45,47)/b21-19+.
What are the key properties of (E)-N-[1-(hexadecylamino)-4-[methyl-(N'-methylcarbamimidoyl)amino]-1-oxobutan-2-yl]octadec-9-enamide?
(E)-N-[1-(hexadecylamino)-4-[methyl-(N'-methylcarbamimidoyl)amino]-1-oxobutan-2-yl]octadec-9-enamide has a molecular weight of 676.13 g/mol, XLogP of 10.37, 35 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(hexadecylamino)-4-[methyl-(N'-methylcarbamimidoyl)amino]-1-oxobutan-2-yl]octadec-9-enamide is sourced from PubChem (CID 59309537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).