About N'-[2-[[(E)-6-amino-2-methyl-7-propyliminohept-2-enylidene]amino]ethyl]-2-methylpentanimidamide;ethane;2-methylpent-1-en-3-amine
N'-[2-[[(E)-6-amino-2-methyl-7-propyliminohept-2-enylidene]amino]ethyl]-2-methylpentanimidamide;ethane;2-methylpent-1-en-3-amine (PubChem CID 142216724) has the molecular formula C27H56N6
and a molecular weight of 464.79 g/mol. Its IUPAC name is N'-[2-[[(E)-6-amino-2-methyl-7-propyliminohept-2-enylidene]amino]ethyl]-2-methylpentanimidamide;ethane;2-methylpent-1-en-3-amine.
Molecular Properties
| Compound Name | N'-[2-[[(E)-6-amino-2-methyl-7-propyliminohept-2-enylidene]amino]ethyl]-2-methylpentanimidamide;ethane;2-methylpent-1-en-3-amine |
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| PubChem CID | 142216724 |
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| Molecular Formula | C27H56N6 |
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| Molecular Weight | 464.79 g/mol |
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| Exact Mass | 464.46 |
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| IUPAC Name | N'-[2-[[(E)-6-amino-2-methyl-7-propyliminohept-2-enylidene]amino]ethyl]-2-methylpentanimidamide;ethane;2-methylpent-1-en-3-amine |
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| SMILES | C=C(C)C(N)CC.CC.CCC/N=C/C(N)CC/C=C(C)/C=N/CC/N=C(\N)C(C)CCC |
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| InChI | InChI=1S/C19H37N5.C6H13N.C2H6/c1-5-8-17(4)19(21)24-13-12-23-14-16(3)9-7-10-18(20)15-22-11-6-2;1-4-6(7)5(2)3;1-2/h9,14-15,17-18H,5-8,10-13,20H2,1-4H3,(H2,21,24);6H,2,4,7H2,1,3H3;1-2H3/b16-9+,22-15+,23-14+;; |
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| InChIKey | GTHRZVZIZHLKCQ-MZRIFZEPSA-N |
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| XLogP | 5.71 |
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| TPSA | 115.14 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 464.79 |
| LogP ≤ 5 | 5.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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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Analyze N'-[2-[[(E)-6-amino-2-methyl-7-propyliminohept-2-enylidene]amino]ethyl]-2-methylpentanimidamide;ethane;2-methylpent-1-en-3-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N'-[2-[[(E)-6-amino-2-methyl-7-propyliminohept-2-enylidene]amino]ethyl]-2-methylpentanimidamide;ethane;2-methylpent-1-en-3-amine?
The IUPAC name of N'-[2-[[(E)-6-amino-2-methyl-7-propyliminohept-2-enylidene]amino]ethyl]-2-methylpentanimidamide;ethane;2-methylpent-1-en-3-amine (CID 142216724) is N'-[2-[[(E)-6-amino-2-methyl-7-propyliminohept-2-enylidene]amino]ethyl]-2-methylpentanimidamide;ethane;2-methylpent-1-en-3-amine.
What is the SMILES notation for N'-[2-[[(E)-6-amino-2-methyl-7-propyliminohept-2-enylidene]amino]ethyl]-2-methylpentanimidamide;ethane;2-methylpent-1-en-3-amine?
The canonical SMILES for N'-[2-[[(E)-6-amino-2-methyl-7-propyliminohept-2-enylidene]amino]ethyl]-2-methylpentanimidamide;ethane;2-methylpent-1-en-3-amine is C=C(C)C(N)CC.CC.CCC/N=C/C(N)CC/C=C(C)/C=N/CC/N=C(\N)C(C)CCC.
What is the InChIKey of N'-[2-[[(E)-6-amino-2-methyl-7-propyliminohept-2-enylidene]amino]ethyl]-2-methylpentanimidamide;ethane;2-methylpent-1-en-3-amine?
The InChIKey is GTHRZVZIZHLKCQ-MZRIFZEPSA-N. The full InChI is InChI=1S/C19H37N5.C6H13N.C2H6/c1-5-8-17(4)19(21)24-13-12-23-14-16(3)9-7-10-18(20)15-22-11-6-2;1-4-6(7)5(2)3;1-2/h9,14-15,17-18H,5-8,10-13,20H2,1-4H3,(H2,21,24);6H,2,4,7H2,1,3H3;1-2H3/b16-9+,22-15+,23-14+;;.
What are the key properties of N'-[2-[[(E)-6-amino-2-methyl-7-propyliminohept-2-enylidene]amino]ethyl]-2-methylpentanimidamide;ethane;2-methylpent-1-en-3-amine?
N'-[2-[[(E)-6-amino-2-methyl-7-propyliminohept-2-enylidene]amino]ethyl]-2-methylpentanimidamide;ethane;2-methylpent-1-en-3-amine has a molecular weight of 464.79 g/mol, XLogP of 5.71, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[(E)-6-amino-2-methyl-7-propyliminohept-2-enylidene]amino]ethyl]-2-methylpentanimidamide;ethane;2-methylpent-1-en-3-amine is sourced from PubChem (CID 142216724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).