About (Z)-N-[4-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylimino]butoxymethyl]heptadec-8-en-1-amine
(Z)-N-[4-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylimino]butoxymethyl]heptadec-8-en-1-amine (PubChem CID 59117581) has the molecular formula C42H83N3O2
and a molecular weight of 662.14 g/mol. Its IUPAC name is (Z)-N-[4-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylimino]butoxymethyl]heptadec-8-en-1-amine.
Molecular Properties
| Compound Name | (Z)-N-[4-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylimino]butoxymethyl]heptadec-8-en-1-amine |
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| PubChem CID | 59117581 |
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| Molecular Formula | C42H83N3O2 |
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| Molecular Weight | 662.14 g/mol |
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| Exact Mass | 661.65 |
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| IUPAC Name | (Z)-N-[4-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylimino]butoxymethyl]heptadec-8-en-1-amine |
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| SMILES | CCCCCCCC/C=C\CCCCCCCNCOCCC/C=N/CCNCOCCCCCCC/C=C\CCCCCCCC |
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| InChI | InChI=1S/C42H83N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-44-41-47-40-34-32-35-43-37-38-45-42-46-39-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35,44-45H,3-16,21-34,36-42H2,1-2H3/b19-17-,20-18-,43-35+ |
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| InChIKey | MXMSJYVRSQASNN-UMSOHCNWSA-N |
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| XLogP | 12.26 |
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| TPSA | 54.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 41 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 662.14 |
| LogP ≤ 5 | 12.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-N-[4-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylimino]butoxymethyl]heptadec-8-en-1-amine?
The IUPAC name of (Z)-N-[4-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylimino]butoxymethyl]heptadec-8-en-1-amine (CID 59117581) is (Z)-N-[4-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylimino]butoxymethyl]heptadec-8-en-1-amine.
What is the SMILES notation for (Z)-N-[4-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylimino]butoxymethyl]heptadec-8-en-1-amine?
The canonical SMILES for (Z)-N-[4-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylimino]butoxymethyl]heptadec-8-en-1-amine is CCCCCCCC/C=C\CCCCCCCNCOCCC/C=N/CCNCOCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-N-[4-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylimino]butoxymethyl]heptadec-8-en-1-amine?
The InChIKey is MXMSJYVRSQASNN-UMSOHCNWSA-N. The full InChI is InChI=1S/C42H83N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-44-41-47-40-34-32-35-43-37-38-45-42-46-39-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35,44-45H,3-16,21-34,36-42H2,1-2H3/b19-17-,20-18-,43-35+.
What are the key properties of (Z)-N-[4-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylimino]butoxymethyl]heptadec-8-en-1-amine?
(Z)-N-[4-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylimino]butoxymethyl]heptadec-8-en-1-amine has a molecular weight of 662.14 g/mol, XLogP of 12.26, 41 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylimino]butoxymethyl]heptadec-8-en-1-amine is sourced from PubChem (CID 59117581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).