About ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexoxy]octoxy]hexyl]-[(2-methoxyphenyl)methyl]-methylazanium
ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexoxy]octoxy]hexyl]-[(2-methoxyphenyl)methyl]-methylazanium (PubChem CID 10909176) has the molecular formula C42H74N2O4+2
and a molecular weight of 671.06 g/mol. Its IUPAC name is ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexoxy]octoxy]hexyl]-[(2-methoxyphenyl)methyl]-methylazanium.
Molecular Properties
| Compound Name | ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexoxy]octoxy]hexyl]-[(2-methoxyphenyl)methyl]-methylazanium |
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| PubChem CID | 10909176 |
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| Molecular Formula | C42H74N2O4+2 |
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| Molecular Weight | 671.06 g/mol |
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| Exact Mass | 670.56 |
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| IUPAC Name | ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexoxy]octoxy]hexyl]-[(2-methoxyphenyl)methyl]-methylazanium |
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| SMILES | CC[N+](C)(CCCCCCOCCCCCCCCOCCCCCC[N+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC |
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| InChI | InChI=1S/C42H74N2O4/c1-7-43(3,37-39-27-17-19-29-41(39)45-5)31-21-11-15-25-35-47-33-23-13-9-10-14-24-34-48-36-26-16-12-22-32-44(4,8-2)38-40-28-18-20-30-42(40)46-6/h17-20,27-30H,7-16,21-26,31-38H2,1-6H3/q+2 |
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| InChIKey | AZORUJDKIYXDQJ-UHFFFAOYSA-N |
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| XLogP | 9.83 |
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| TPSA | 36.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 31 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 671.06 |
| LogP ≤ 5 | 9.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexoxy]octoxy]hexyl]-[(2-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexoxy]octoxy]hexyl]-[(2-methoxyphenyl)methyl]-methylazanium (CID 10909176) is ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexoxy]octoxy]hexyl]-[(2-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexoxy]octoxy]hexyl]-[(2-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexoxy]octoxy]hexyl]-[(2-methoxyphenyl)methyl]-methylazanium is CC[N+](C)(CCCCCCOCCCCCCCCOCCCCCC[N+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC.
What is the InChIKey of ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexoxy]octoxy]hexyl]-[(2-methoxyphenyl)methyl]-methylazanium?
The InChIKey is AZORUJDKIYXDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74N2O4/c1-7-43(3,37-39-27-17-19-29-41(39)45-5)31-21-11-15-25-35-47-33-23-13-9-10-14-24-34-48-36-26-16-12-22-32-44(4,8-2)38-40-28-18-20-30-42(40)46-6/h17-20,27-30H,7-16,21-26,31-38H2,1-6H3/q+2.
What are the key properties of ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexoxy]octoxy]hexyl]-[(2-methoxyphenyl)methyl]-methylazanium?
ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexoxy]octoxy]hexyl]-[(2-methoxyphenyl)methyl]-methylazanium has a molecular weight of 671.06 g/mol, XLogP of 9.83, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexoxy]octoxy]hexyl]-[(2-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 10909176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).