About N-[3-[(1Z)-cycloocten-1-yl]-2-methylpropyl]-N'-[[(1Z)-cycloundecen-1-yl]methyl]-N'-(methylaminomethyl)hexane-1,6-diamine
N-[3-[(1Z)-cycloocten-1-yl]-2-methylpropyl]-N'-[[(1Z)-cycloundecen-1-yl]methyl]-N'-(methylaminomethyl)hexane-1,6-diamine (PubChem CID 134189294) has the molecular formula C32H61N3
and a molecular weight of 487.86 g/mol. Its IUPAC name is N-[3-[(1Z)-cycloocten-1-yl]-2-methylpropyl]-N'-[[(1Z)-cycloundecen-1-yl]methyl]-N'-(methylaminomethyl)hexane-1,6-diamine.
Molecular Properties
| Compound Name | N-[3-[(1Z)-cycloocten-1-yl]-2-methylpropyl]-N'-[[(1Z)-cycloundecen-1-yl]methyl]-N'-(methylaminomethyl)hexane-1,6-diamine |
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| PubChem CID | 134189294 |
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| Molecular Formula | C32H61N3 |
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| Molecular Weight | 487.86 g/mol |
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| Exact Mass | 487.49 |
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| IUPAC Name | N-[3-[(1Z)-cycloocten-1-yl]-2-methylpropyl]-N'-[[(1Z)-cycloundecen-1-yl]methyl]-N'-(methylaminomethyl)hexane-1,6-diamine |
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| SMILES | CNCN(CCCCCCNCC(C)C/C1=C/CCCCCC1)C/C1=C\CCCCCCCCC1 |
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| InChI | InChI=1S/C32H61N3/c1-30(26-31-20-14-10-7-11-15-21-31)27-34-24-18-12-13-19-25-35(29-33-2)28-32-22-16-8-5-3-4-6-9-17-23-32/h20,22,30,33-34H,3-19,21,23-29H2,1-2H3/b31-20+,32-22- |
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| InChIKey | ZLDALFVXLQQPBA-LJHLVBNVSA-N |
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| XLogP | 8.37 |
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| TPSA | 27.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 487.86 |
| LogP ≤ 5 | 8.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[(1Z)-cycloocten-1-yl]-2-methylpropyl]-N'-[[(1Z)-cycloundecen-1-yl]methyl]-N'-(methylaminomethyl)hexane-1,6-diamine?
The IUPAC name of N-[3-[(1Z)-cycloocten-1-yl]-2-methylpropyl]-N'-[[(1Z)-cycloundecen-1-yl]methyl]-N'-(methylaminomethyl)hexane-1,6-diamine (CID 134189294) is N-[3-[(1Z)-cycloocten-1-yl]-2-methylpropyl]-N'-[[(1Z)-cycloundecen-1-yl]methyl]-N'-(methylaminomethyl)hexane-1,6-diamine.
What is the SMILES notation for N-[3-[(1Z)-cycloocten-1-yl]-2-methylpropyl]-N'-[[(1Z)-cycloundecen-1-yl]methyl]-N'-(methylaminomethyl)hexane-1,6-diamine?
The canonical SMILES for N-[3-[(1Z)-cycloocten-1-yl]-2-methylpropyl]-N'-[[(1Z)-cycloundecen-1-yl]methyl]-N'-(methylaminomethyl)hexane-1,6-diamine is CNCN(CCCCCCNCC(C)C/C1=C/CCCCCC1)C/C1=C\CCCCCCCCC1.
What is the InChIKey of N-[3-[(1Z)-cycloocten-1-yl]-2-methylpropyl]-N'-[[(1Z)-cycloundecen-1-yl]methyl]-N'-(methylaminomethyl)hexane-1,6-diamine?
The InChIKey is ZLDALFVXLQQPBA-LJHLVBNVSA-N. The full InChI is InChI=1S/C32H61N3/c1-30(26-31-20-14-10-7-11-15-21-31)27-34-24-18-12-13-19-25-35(29-33-2)28-32-22-16-8-5-3-4-6-9-17-23-32/h20,22,30,33-34H,3-19,21,23-29H2,1-2H3/b31-20+,32-22-.
What are the key properties of N-[3-[(1Z)-cycloocten-1-yl]-2-methylpropyl]-N'-[[(1Z)-cycloundecen-1-yl]methyl]-N'-(methylaminomethyl)hexane-1,6-diamine?
N-[3-[(1Z)-cycloocten-1-yl]-2-methylpropyl]-N'-[[(1Z)-cycloundecen-1-yl]methyl]-N'-(methylaminomethyl)hexane-1,6-diamine has a molecular weight of 487.86 g/mol, XLogP of 8.37, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1Z)-cycloocten-1-yl]-2-methylpropyl]-N'-[[(1Z)-cycloundecen-1-yl]methyl]-N'-(methylaminomethyl)hexane-1,6-diamine is sourced from PubChem (CID 134189294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).