About 4-[7-[2-[4-[1-[3-[ethyl(propyl)amino]propylamino]ethenyl]phenyl]ethyl]-3-methylidene-1H-isoindol-2-yl]hex-5-enal
4-[7-[2-[4-[1-[3-[ethyl(propyl)amino]propylamino]ethenyl]phenyl]ethyl]-3-methylidene-1H-isoindol-2-yl]hex-5-enal (PubChem CID 170121047) has the molecular formula C33H45N3O
and a molecular weight of 499.74 g/mol. Its IUPAC name is 4-[7-[2-[4-[1-[3-[ethyl(propyl)amino]propylamino]ethenyl]phenyl]ethyl]-3-methylidene-1H-isoindol-2-yl]hex-5-enal.
Molecular Properties
| Compound Name | 4-[7-[2-[4-[1-[3-[ethyl(propyl)amino]propylamino]ethenyl]phenyl]ethyl]-3-methylidene-1H-isoindol-2-yl]hex-5-enal |
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| PubChem CID | 170121047 |
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| Molecular Formula | C33H45N3O |
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| Molecular Weight | 499.74 g/mol |
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| Exact Mass | 499.36 |
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| IUPAC Name | 4-[7-[2-[4-[1-[3-[ethyl(propyl)amino]propylamino]ethenyl]phenyl]ethyl]-3-methylidene-1H-isoindol-2-yl]hex-5-enal |
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| SMILES | C=CC(CCC=O)N1Cc2c(CCc3ccc(C(=C)NCCCN(CC)CCC)cc3)cccc2C1=C |
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| InChI | InChI=1S/C33H45N3O/c1-6-22-35(8-3)23-11-21-34-26(4)29-18-15-28(16-19-29)17-20-30-12-9-14-32-27(5)36(25-33(30)32)31(7-2)13-10-24-37/h7,9,12,14-16,18-19,24,31,34H,2,4-6,8,10-11,13,17,20-23,25H2,1,3H3 |
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| InChIKey | URTBRRPVMTWQQO-UHFFFAOYSA-N |
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| XLogP | 6.47 |
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| TPSA | 35.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 499.74 |
| LogP ≤ 5 | 6.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[7-[2-[4-[1-[3-[ethyl(propyl)amino]propylamino]ethenyl]phenyl]ethyl]-3-methylidene-1H-isoindol-2-yl]hex-5-enal?
The IUPAC name of 4-[7-[2-[4-[1-[3-[ethyl(propyl)amino]propylamino]ethenyl]phenyl]ethyl]-3-methylidene-1H-isoindol-2-yl]hex-5-enal (CID 170121047) is 4-[7-[2-[4-[1-[3-[ethyl(propyl)amino]propylamino]ethenyl]phenyl]ethyl]-3-methylidene-1H-isoindol-2-yl]hex-5-enal.
What is the SMILES notation for 4-[7-[2-[4-[1-[3-[ethyl(propyl)amino]propylamino]ethenyl]phenyl]ethyl]-3-methylidene-1H-isoindol-2-yl]hex-5-enal?
The canonical SMILES for 4-[7-[2-[4-[1-[3-[ethyl(propyl)amino]propylamino]ethenyl]phenyl]ethyl]-3-methylidene-1H-isoindol-2-yl]hex-5-enal is C=CC(CCC=O)N1Cc2c(CCc3ccc(C(=C)NCCCN(CC)CCC)cc3)cccc2C1=C.
What is the InChIKey of 4-[7-[2-[4-[1-[3-[ethyl(propyl)amino]propylamino]ethenyl]phenyl]ethyl]-3-methylidene-1H-isoindol-2-yl]hex-5-enal?
The InChIKey is URTBRRPVMTWQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O/c1-6-22-35(8-3)23-11-21-34-26(4)29-18-15-28(16-19-29)17-20-30-12-9-14-32-27(5)36(25-33(30)32)31(7-2)13-10-24-37/h7,9,12,14-16,18-19,24,31,34H,2,4-6,8,10-11,13,17,20-23,25H2,1,3H3.
What are the key properties of 4-[7-[2-[4-[1-[3-[ethyl(propyl)amino]propylamino]ethenyl]phenyl]ethyl]-3-methylidene-1H-isoindol-2-yl]hex-5-enal?
4-[7-[2-[4-[1-[3-[ethyl(propyl)amino]propylamino]ethenyl]phenyl]ethyl]-3-methylidene-1H-isoindol-2-yl]hex-5-enal has a molecular weight of 499.74 g/mol, XLogP of 6.47, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2-[4-[1-[3-[ethyl(propyl)amino]propylamino]ethenyl]phenyl]ethyl]-3-methylidene-1H-isoindol-2-yl]hex-5-enal is sourced from PubChem (CID 170121047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).