About acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine
acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine (PubChem CID 145324633) has the molecular formula C33H62N4O2
and a molecular weight of 546.89 g/mol. Its IUPAC name is acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine.
Molecular Properties
| Compound Name | acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine |
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| PubChem CID | 145324633 |
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| Molecular Formula | C33H62N4O2 |
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| Molecular Weight | 546.89 g/mol |
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| Exact Mass | 546.49 |
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| IUPAC Name | acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine |
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| SMILES | CC.CC.CC=O.CCCC.CCCC.CCc1cnc(-c2ccnc(C)c2)c(C)c1.NC=O.[H]/N=C/C(=C)C |
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| InChI | InChI=1S/C14H16N2.C4H7N.2C4H10.C2H4O.2C2H6.CH3NO/c1-4-12-7-10(2)14(16-9-12)13-5-6-15-11(3)8-13;1-4(2)3-5;2*1-3-4-2;1-2-3;2*1-2;2-1-3/h5-9H,4H2,1-3H3;3,5H,1H2,2H3;2*3-4H2,1-2H3;2H,1H3;2*1-2H3;1H,(H2,2,3)/b;5-3+;;;;;; |
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| InChIKey | ZSBFIPDWEPDIDY-FOLRMYOOSA-N |
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| XLogP | 9.51 |
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| TPSA | 109.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.89 |
| LogP ≤ 5 | 9.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine?
The IUPAC name of acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine (CID 145324633) is acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine.
What is the SMILES notation for acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine?
The canonical SMILES for acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine is CC.CC.CC=O.CCCC.CCCC.CCc1cnc(-c2ccnc(C)c2)c(C)c1.NC=O.[H]/N=C/C(=C)C.
What is the InChIKey of acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine?
The InChIKey is ZSBFIPDWEPDIDY-FOLRMYOOSA-N. The full InChI is InChI=1S/C14H16N2.C4H7N.2C4H10.C2H4O.2C2H6.CH3NO/c1-4-12-7-10(2)14(16-9-12)13-5-6-15-11(3)8-13;1-4(2)3-5;2*1-3-4-2;1-2-3;2*1-2;2-1-3/h5-9H,4H2,1-3H3;3,5H,1H2,2H3;2*3-4H2,1-2H3;2H,1H3;2*1-2H3;1H,(H2,2,3)/b;5-3+;;;;;;.
What are the key properties of acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine?
acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine has a molecular weight of 546.89 g/mol, XLogP of 9.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine is sourced from PubChem (CID 145324633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).