About benzyl-[6-[8-[6-(benzyl-ethyl-methylazaniumyl)hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium
benzyl-[6-[8-[6-(benzyl-ethyl-methylazaniumyl)hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium (PubChem CID 10855014) has the molecular formula C42H72N4O2+2
and a molecular weight of 665.06 g/mol. Its IUPAC name is benzyl-[6-[8-[6-(benzyl-ethyl-methylazaniumyl)hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium.
Molecular Properties
| Compound Name | benzyl-[6-[8-[6-(benzyl-ethyl-methylazaniumyl)hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium |
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| PubChem CID | 10855014 |
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| Molecular Formula | C42H72N4O2+2 |
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| Molecular Weight | 665.06 g/mol |
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| Exact Mass | 664.56 |
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| IUPAC Name | benzyl-[6-[8-[6-(benzyl-ethyl-methylazaniumyl)hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium |
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| SMILES | CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1)Cc1ccccc1 |
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| InChI | InChI=1S/C42H72N4O2/c1-7-45(5,37-39-27-17-13-18-28-39)35-25-15-21-31-41(47)43(3)33-23-11-9-10-12-24-34-44(4)42(48)32-22-16-26-36-46(6,8-2)38-40-29-19-14-20-30-40/h13-14,17-20,27-30H,7-12,15-16,21-26,31-38H2,1-6H3/q+2 |
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| InChIKey | CIZMEDUDJZCVBY-UHFFFAOYSA-N |
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| XLogP | 8.70 |
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| TPSA | 40.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 27 |
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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 | 665.06 |
| LogP ≤ 5 | 8.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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 benzyl-[6-[8-[6-(benzyl-ethyl-methylazaniumyl)hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium?
The IUPAC name of benzyl-[6-[8-[6-(benzyl-ethyl-methylazaniumyl)hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium (CID 10855014) is benzyl-[6-[8-[6-(benzyl-ethyl-methylazaniumyl)hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium.
What is the SMILES notation for benzyl-[6-[8-[6-(benzyl-ethyl-methylazaniumyl)hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium?
The canonical SMILES for benzyl-[6-[8-[6-(benzyl-ethyl-methylazaniumyl)hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium is CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl-[6-[8-[6-(benzyl-ethyl-methylazaniumyl)hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium?
The InChIKey is CIZMEDUDJZCVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N4O2/c1-7-45(5,37-39-27-17-13-18-28-39)35-25-15-21-31-41(47)43(3)33-23-11-9-10-12-24-34-44(4)42(48)32-22-16-26-36-46(6,8-2)38-40-29-19-14-20-30-40/h13-14,17-20,27-30H,7-12,15-16,21-26,31-38H2,1-6H3/q+2.
What are the key properties of benzyl-[6-[8-[6-(benzyl-ethyl-methylazaniumyl)hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium?
benzyl-[6-[8-[6-(benzyl-ethyl-methylazaniumyl)hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium has a molecular weight of 665.06 g/mol, XLogP of 8.70, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[6-[8-[6-(benzyl-ethyl-methylazaniumyl)hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium is sourced from PubChem (CID 10855014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).