About 2-[2-[2-[4-(1,3-dimethylphenanthro[9,10-d]imidazol-3-ium-2-yl)phenoxy]ethoxy]ethoxy]ethanol iodide
2-[2-[2-[4-(1,3-dimethylphenanthro[9,10-d]imidazol-3-ium-2-yl)phenoxy]ethoxy]ethoxy]ethanol iodide (PubChem CID 71451059) has the molecular formula C29H31IN2O4
and a molecular weight of 598.48 g/mol. Its IUPAC name is 2-[2-[2-[4-(1,3-dimethylphenanthro[9,10-d]imidazol-3-ium-2-yl)phenoxy]ethoxy]ethoxy]ethanol iodide.
Molecular Properties
| Compound Name | 2-[2-[2-[4-(1,3-dimethylphenanthro[9,10-d]imidazol-3-ium-2-yl)phenoxy]ethoxy]ethoxy]ethanol iodide |
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| PubChem CID | 71451059 |
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| Molecular Formula | C29H31IN2O4 |
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| Molecular Weight | 598.48 g/mol |
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| Exact Mass | 598.13 |
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| IUPAC Name | 2-[2-[2-[4-(1,3-dimethylphenanthro[9,10-d]imidazol-3-ium-2-yl)phenoxy]ethoxy]ethoxy]ethanol iodide |
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| SMILES | Cn1c(-c2ccc(OCCOCCOCCO)cc2)[n+](C)c2c3ccccc3c3ccccc3c21.[I-] |
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| InChI | InChI=1S/C29H31N2O4.HI/c1-30-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)28(27)31(2)29(30)21-11-13-22(14-12-21)35-20-19-34-18-17-33-16-15-32;/h3-14,32H,15-20H2,1-2H3;1H/q+1;/p-1 |
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| InChIKey | GHCVIMGBZWCFQB-UHFFFAOYSA-M |
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| XLogP | 1.38 |
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| TPSA | 56.73 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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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 | 598.48 |
| LogP ≤ 5 | 1.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[4-(1,3-dimethylphenanthro[9,10-d]imidazol-3-ium-2-yl)phenoxy]ethoxy]ethoxy]ethanol iodide?
The IUPAC name of 2-[2-[2-[4-(1,3-dimethylphenanthro[9,10-d]imidazol-3-ium-2-yl)phenoxy]ethoxy]ethoxy]ethanol iodide (CID 71451059) is 2-[2-[2-[4-(1,3-dimethylphenanthro[9,10-d]imidazol-3-ium-2-yl)phenoxy]ethoxy]ethoxy]ethanol iodide.
What is the SMILES notation for 2-[2-[2-[4-(1,3-dimethylphenanthro[9,10-d]imidazol-3-ium-2-yl)phenoxy]ethoxy]ethoxy]ethanol iodide?
The canonical SMILES for 2-[2-[2-[4-(1,3-dimethylphenanthro[9,10-d]imidazol-3-ium-2-yl)phenoxy]ethoxy]ethoxy]ethanol iodide is Cn1c(-c2ccc(OCCOCCOCCO)cc2)[n+](C)c2c3ccccc3c3ccccc3c21.[I-].
What is the InChIKey of 2-[2-[2-[4-(1,3-dimethylphenanthro[9,10-d]imidazol-3-ium-2-yl)phenoxy]ethoxy]ethoxy]ethanol iodide?
The InChIKey is GHCVIMGBZWCFQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31N2O4.HI/c1-30-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)28(27)31(2)29(30)21-11-13-22(14-12-21)35-20-19-34-18-17-33-16-15-32;/h3-14,32H,15-20H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[2-[2-[4-(1,3-dimethylphenanthro[9,10-d]imidazol-3-ium-2-yl)phenoxy]ethoxy]ethoxy]ethanol iodide?
2-[2-[2-[4-(1,3-dimethylphenanthro[9,10-d]imidazol-3-ium-2-yl)phenoxy]ethoxy]ethoxy]ethanol iodide has a molecular weight of 598.48 g/mol, XLogP of 1.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(1,3-dimethylphenanthro[9,10-d]imidazol-3-ium-2-yl)phenoxy]ethoxy]ethoxy]ethanol iodide is sourced from PubChem (CID 71451059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).