About [6-tert-butyl-4-ethenyl-2-(1-methoxybut-3-en-2-yl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-1-yl]methanol
[6-tert-butyl-4-ethenyl-2-(1-methoxybut-3-en-2-yl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-1-yl]methanol (PubChem CID 170367869) has the molecular formula C30H40NO2+
and a molecular weight of 446.66 g/mol. Its IUPAC name is [6-tert-butyl-4-ethenyl-2-(1-methoxybut-3-en-2-yl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-1-yl]methanol.
Molecular Properties
| Compound Name | [6-tert-butyl-4-ethenyl-2-(1-methoxybut-3-en-2-yl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-1-yl]methanol |
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| PubChem CID | 170367869 |
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| Molecular Formula | C30H40NO2+ |
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| Molecular Weight | 446.66 g/mol |
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| Exact Mass | 446.31 |
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| IUPAC Name | [6-tert-butyl-4-ethenyl-2-(1-methoxybut-3-en-2-yl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-1-yl]methanol |
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| SMILES | C=CC1=[N+](C(=C)C)C(C)(C(C=C)COC)C(C)(CO)c2c1cc(C(C)(C)C)c1ccccc21 |
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| InChI | InChI=1S/C30H40NO2/c1-11-21(18-33-10)30(9)29(8,19-32)27-23-16-14-13-15-22(23)25(28(5,6)7)17-24(27)26(12-2)31(30)20(3)4/h11-17,21,32H,1-3,18-19H2,4-10H3/q+1 |
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| InChIKey | GYRGFJVMDHEKNI-UHFFFAOYSA-N |
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| XLogP | 6.13 |
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| TPSA | 32.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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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 | 446.66 |
| LogP ≤ 5 | 6.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-tert-butyl-4-ethenyl-2-(1-methoxybut-3-en-2-yl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-1-yl]methanol?
The IUPAC name of [6-tert-butyl-4-ethenyl-2-(1-methoxybut-3-en-2-yl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-1-yl]methanol (CID 170367869) is [6-tert-butyl-4-ethenyl-2-(1-methoxybut-3-en-2-yl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-1-yl]methanol.
What is the SMILES notation for [6-tert-butyl-4-ethenyl-2-(1-methoxybut-3-en-2-yl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-1-yl]methanol?
The canonical SMILES for [6-tert-butyl-4-ethenyl-2-(1-methoxybut-3-en-2-yl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-1-yl]methanol is C=CC1=[N+](C(=C)C)C(C)(C(C=C)COC)C(C)(CO)c2c1cc(C(C)(C)C)c1ccccc21.
What is the InChIKey of [6-tert-butyl-4-ethenyl-2-(1-methoxybut-3-en-2-yl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-1-yl]methanol?
The InChIKey is GYRGFJVMDHEKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40NO2/c1-11-21(18-33-10)30(9)29(8,19-32)27-23-16-14-13-15-22(23)25(28(5,6)7)17-24(27)26(12-2)31(30)20(3)4/h11-17,21,32H,1-3,18-19H2,4-10H3/q+1.
What are the key properties of [6-tert-butyl-4-ethenyl-2-(1-methoxybut-3-en-2-yl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-1-yl]methanol?
[6-tert-butyl-4-ethenyl-2-(1-methoxybut-3-en-2-yl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-1-yl]methanol has a molecular weight of 446.66 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-tert-butyl-4-ethenyl-2-(1-methoxybut-3-en-2-yl)-1,2-dimethyl-3-prop-1-en-2-ylbenzo[f]isoquinolin-3-ium-1-yl]methanol is sourced from PubChem (CID 170367869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).