About ethyl-[6-[8-[6-[ethyl-methyl-[(2-methylphenyl)methyl]azaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-methyl-[(2-methylphenyl)methyl]azanium
ethyl-[6-[8-[6-[ethyl-methyl-[(2-methylphenyl)methyl]azaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-methyl-[(2-methylphenyl)methyl]azanium (PubChem CID 11115691) has the molecular formula C44H76N4O2+2
and a molecular weight of 693.12 g/mol. Its IUPAC name is ethyl-[6-[8-[6-[ethyl-methyl-[(2-methylphenyl)methyl]azaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-methyl-[(2-methylphenyl)methyl]azanium.
Molecular Properties
| Compound Name | ethyl-[6-[8-[6-[ethyl-methyl-[(2-methylphenyl)methyl]azaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-methyl-[(2-methylphenyl)methyl]azanium |
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| PubChem CID | 11115691 |
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| Molecular Formula | C44H76N4O2+2 |
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| Molecular Weight | 693.12 g/mol |
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| Exact Mass | 692.60 |
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| IUPAC Name | ethyl-[6-[8-[6-[ethyl-methyl-[(2-methylphenyl)methyl]azaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-methyl-[(2-methylphenyl)methyl]azanium |
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| SMILES | CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1C)Cc1ccccc1C |
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| InChI | InChI=1S/C44H76N4O2/c1-9-47(7,37-41-29-21-19-27-39(41)3)35-25-15-17-31-43(49)45(5)33-23-13-11-12-14-24-34-46(6)44(50)32-18-16-26-36-48(8,10-2)38-42-30-22-20-28-40(42)4/h19-22,27-30H,9-18,23-26,31-38H2,1-8H3/q+2 |
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| InChIKey | DZYFZMCXVUMBKW-UHFFFAOYSA-N |
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| XLogP | 9.31 |
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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 | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 693.12 |
| LogP ≤ 5 | 9.31 |
| 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 ethyl-[6-[8-[6-[ethyl-methyl-[(2-methylphenyl)methyl]azaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-methyl-[(2-methylphenyl)methyl]azanium?
The IUPAC name of ethyl-[6-[8-[6-[ethyl-methyl-[(2-methylphenyl)methyl]azaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-methyl-[(2-methylphenyl)methyl]azanium (CID 11115691) is ethyl-[6-[8-[6-[ethyl-methyl-[(2-methylphenyl)methyl]azaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-methyl-[(2-methylphenyl)methyl]azanium.
What is the SMILES notation for ethyl-[6-[8-[6-[ethyl-methyl-[(2-methylphenyl)methyl]azaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-methyl-[(2-methylphenyl)methyl]azanium?
The canonical SMILES for ethyl-[6-[8-[6-[ethyl-methyl-[(2-methylphenyl)methyl]azaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-methyl-[(2-methylphenyl)methyl]azanium is CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1C)Cc1ccccc1C.
What is the InChIKey of ethyl-[6-[8-[6-[ethyl-methyl-[(2-methylphenyl)methyl]azaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-methyl-[(2-methylphenyl)methyl]azanium?
The InChIKey is DZYFZMCXVUMBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76N4O2/c1-9-47(7,37-41-29-21-19-27-39(41)3)35-25-15-17-31-43(49)45(5)33-23-13-11-12-14-24-34-46(6)44(50)32-18-16-26-36-48(8,10-2)38-42-30-22-20-28-40(42)4/h19-22,27-30H,9-18,23-26,31-38H2,1-8H3/q+2.
What are the key properties of ethyl-[6-[8-[6-[ethyl-methyl-[(2-methylphenyl)methyl]azaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-methyl-[(2-methylphenyl)methyl]azanium?
ethyl-[6-[8-[6-[ethyl-methyl-[(2-methylphenyl)methyl]azaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-methyl-[(2-methylphenyl)methyl]azanium has a molecular weight of 693.12 g/mol, XLogP of 9.31, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[6-[8-[6-[ethyl-methyl-[(2-methylphenyl)methyl]azaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-methyl-[(2-methylphenyl)methyl]azanium is sourced from PubChem (CID 11115691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).