About N'-[1-[2-ethenyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-N-(3-methylpentan-2-ylidene)benzenecarboximidamide
N'-[1-[2-ethenyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-N-(3-methylpentan-2-ylidene)benzenecarboximidamide (PubChem CID 167210755) has the molecular formula C31H36N2
and a molecular weight of 436.64 g/mol. Its IUPAC name is N'-[1-[2-ethenyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-N-(3-methylpentan-2-ylidene)benzenecarboximidamide.
Molecular Properties
| Compound Name | N'-[1-[2-ethenyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-N-(3-methylpentan-2-ylidene)benzenecarboximidamide |
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| PubChem CID | 167210755 |
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| Molecular Formula | C31H36N2 |
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| Molecular Weight | 436.64 g/mol |
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| Exact Mass | 436.29 |
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| IUPAC Name | N'-[1-[2-ethenyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-N-(3-methylpentan-2-ylidene)benzenecarboximidamide |
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| SMILES | C=CC1=C(/C=C\C)c2ccc(C(=C)/N=C(\N=C(/C)C(C)CC)c3ccccc3)cc2C1(C)C |
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| InChI | InChI=1S/C31H36N2/c1-9-15-26-27-19-18-25(20-29(27)31(7,8)28(26)11-3)23(6)33-30(24-16-13-12-14-17-24)32-22(5)21(4)10-2/h9,11-21H,3,6,10H2,1-2,4-5,7-8H3/b15-9-,32-22+,33-30- |
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| InChIKey | VSLAWILFHBILQD-ADOKQTCSSA-N |
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| XLogP | 8.42 |
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| TPSA | 24.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 7 |
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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 | 436.64 |
| LogP ≤ 5 | 8.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[1-[2-ethenyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-N-(3-methylpentan-2-ylidene)benzenecarboximidamide?
The IUPAC name of N'-[1-[2-ethenyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-N-(3-methylpentan-2-ylidene)benzenecarboximidamide (CID 167210755) is N'-[1-[2-ethenyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-N-(3-methylpentan-2-ylidene)benzenecarboximidamide.
What is the SMILES notation for N'-[1-[2-ethenyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-N-(3-methylpentan-2-ylidene)benzenecarboximidamide?
The canonical SMILES for N'-[1-[2-ethenyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-N-(3-methylpentan-2-ylidene)benzenecarboximidamide is C=CC1=C(/C=C\C)c2ccc(C(=C)/N=C(\N=C(/C)C(C)CC)c3ccccc3)cc2C1(C)C.
What is the InChIKey of N'-[1-[2-ethenyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-N-(3-methylpentan-2-ylidene)benzenecarboximidamide?
The InChIKey is VSLAWILFHBILQD-ADOKQTCSSA-N. The full InChI is InChI=1S/C31H36N2/c1-9-15-26-27-19-18-25(20-29(27)31(7,8)28(26)11-3)23(6)33-30(24-16-13-12-14-17-24)32-22(5)21(4)10-2/h9,11-21H,3,6,10H2,1-2,4-5,7-8H3/b15-9-,32-22+,33-30-.
What are the key properties of N'-[1-[2-ethenyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-N-(3-methylpentan-2-ylidene)benzenecarboximidamide?
N'-[1-[2-ethenyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-N-(3-methylpentan-2-ylidene)benzenecarboximidamide has a molecular weight of 436.64 g/mol, XLogP of 8.42, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[2-ethenyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-N-(3-methylpentan-2-ylidene)benzenecarboximidamide is sourced from PubChem (CID 167210755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).