About 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine
1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine (PubChem CID 130467507) has the molecular formula C29H28N3+
and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine.
Molecular Properties
| Compound Name | 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine |
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| PubChem CID | 130467507 |
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| Molecular Formula | C29H28N3+ |
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| Molecular Weight | 418.56 g/mol |
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| Exact Mass | 418.23 |
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| IUPAC Name | 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine |
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| SMILES | C=Nc1ccc2cc3ccc(/N=C(\C)c4cc(C(=C)C)cc(C(=C)C)c4)cc3[n+](C)c2c1 |
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| InChI | InChI=1S/C29H28N3/c1-18(2)23-13-24(19(3)4)15-25(14-23)20(5)31-27-11-9-22-12-21-8-10-26(30-6)16-28(21)32(7)29(22)17-27/h8-17H,1,3,6H2,2,4-5,7H3/q+1 |
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| InChIKey | UWGKGPUPOVAIOL-UHFFFAOYSA-N |
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| XLogP | 7.36 |
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| TPSA | 28.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 418.56 |
| LogP ≤ 5 | 7.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine?
The IUPAC name of 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine (CID 130467507) is 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine.
What is the SMILES notation for 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine?
The canonical SMILES for 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine is C=Nc1ccc2cc3ccc(/N=C(\C)c4cc(C(=C)C)cc(C(=C)C)c4)cc3[n+](C)c2c1.
What is the InChIKey of 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine?
The InChIKey is UWGKGPUPOVAIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N3/c1-18(2)23-13-24(19(3)4)15-25(14-23)20(5)31-27-11-9-22-12-21-8-10-26(30-6)16-28(21)32(7)29(22)17-27/h8-17H,1,3,6H2,2,4-5,7H3/q+1.
What are the key properties of 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine?
1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine has a molecular weight of 418.56 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(prop-1-en-2-yl)phenyl]-N-[10-methyl-6-(methylideneamino)acridin-10-ium-3-yl]ethanimine is sourced from PubChem (CID 130467507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).