About 6-[[3-(3-butylimidazol-1-ium-1-yl)propylamino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
6-[[3-(3-butylimidazol-1-ium-1-yl)propylamino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol (PubChem CID 11181821) has the molecular formula C31H34N3O2+
and a molecular weight of 480.63 g/mol. Its IUPAC name is 6-[[3-(3-butylimidazol-1-ium-1-yl)propylamino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol.
Molecular Properties
| Compound Name | 6-[[3-(3-butylimidazol-1-ium-1-yl)propylamino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol |
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| PubChem CID | 11181821 |
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| Molecular Formula | C31H34N3O2+ |
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| Molecular Weight | 480.63 g/mol |
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| Exact Mass | 480.26 |
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| IUPAC Name | 6-[[3-(3-butylimidazol-1-ium-1-yl)propylamino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol |
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| SMILES | CCCCn1cc[n+](CCCNCc2ccc3c(-c4c(O)ccc5ccccc45)c(O)ccc3c2)c1 |
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| InChI | InChI=1S/C31H33N3O2/c1-2-3-16-33-18-19-34(22-33)17-6-15-32-21-23-9-12-27-25(20-23)11-14-29(36)31(27)30-26-8-5-4-7-24(26)10-13-28(30)35/h4-5,7-14,18-20,22,32H,2-3,6,15-17,21H2,1H3,(H-,35,36)/p+1 |
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| InChIKey | BJQLWBMZOSZQQZ-UHFFFAOYSA-O |
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| XLogP | 6.14 |
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| TPSA | 61.30 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 480.63 |
| LogP ≤ 5 | 6.14 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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-[[3-(3-butylimidazol-1-ium-1-yl)propylamino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The IUPAC name of 6-[[3-(3-butylimidazol-1-ium-1-yl)propylamino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol (CID 11181821) is 6-[[3-(3-butylimidazol-1-ium-1-yl)propylamino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol.
What is the SMILES notation for 6-[[3-(3-butylimidazol-1-ium-1-yl)propylamino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The canonical SMILES for 6-[[3-(3-butylimidazol-1-ium-1-yl)propylamino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol is CCCCn1cc[n+](CCCNCc2ccc3c(-c4c(O)ccc5ccccc45)c(O)ccc3c2)c1.
What is the InChIKey of 6-[[3-(3-butylimidazol-1-ium-1-yl)propylamino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The InChIKey is BJQLWBMZOSZQQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H33N3O2/c1-2-3-16-33-18-19-34(22-33)17-6-15-32-21-23-9-12-27-25(20-23)11-14-29(36)31(27)30-26-8-5-4-7-24(26)10-13-28(30)35/h4-5,7-14,18-20,22,32H,2-3,6,15-17,21H2,1H3,(H-,35,36)/p+1.
What are the key properties of 6-[[3-(3-butylimidazol-1-ium-1-yl)propylamino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
6-[[3-(3-butylimidazol-1-ium-1-yl)propylamino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol has a molecular weight of 480.63 g/mol, XLogP of 6.14, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(3-butylimidazol-1-ium-1-yl)propylamino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol is sourced from PubChem (CID 11181821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).