About (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium
(2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium (PubChem CID 10909236) has the molecular formula C42H70Cl2N4O2+2
and a molecular weight of 733.95 g/mol. Its IUPAC name is (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium.
Molecular Properties
| Compound Name | (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium |
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| PubChem CID | 10909236 |
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| Molecular Formula | C42H70Cl2N4O2+2 |
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| Molecular Weight | 733.95 g/mol |
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| Exact Mass | 732.49 |
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| IUPAC Name | (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-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)Cc1ccccc1Cl)Cc1ccccc1Cl |
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| InChI | InChI=1S/C42H70Cl2N4O2/c1-7-47(5,35-37-25-17-19-27-39(37)43)33-23-13-15-29-41(49)45(3)31-21-11-9-10-12-22-32-46(4)42(50)30-16-14-24-34-48(6,8-2)36-38-26-18-20-28-40(38)44/h17-20,25-28H,7-16,21-24,29-36H2,1-6H3/q+2 |
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| InChIKey | BEWOOQVZCJXCHR-UHFFFAOYSA-N |
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| XLogP | 10.00 |
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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 | 733.95 |
| LogP ≤ 5 | 10.00 |
| 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 (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium?
The IUPAC name of (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium (CID 10909236) is (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium.
What is the SMILES notation for (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium?
The canonical SMILES for (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-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)Cc1ccccc1Cl)Cc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium?
The InChIKey is BEWOOQVZCJXCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70Cl2N4O2/c1-7-47(5,35-37-25-17-19-27-39(37)43)33-23-13-15-29-41(49)45(3)31-21-11-9-10-12-22-32-46(4)42(50)30-16-14-24-34-48(6,8-2)36-38-26-18-20-28-40(38)44/h17-20,25-28H,7-16,21-24,29-36H2,1-6H3/q+2.
What are the key properties of (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium?
(2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium has a molecular weight of 733.95 g/mol, XLogP of 10.00, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl-[6-[8-[6-[(2-chlorophenyl)methyl-ethyl-methylazaniumyl]hexanoyl-methylamino]octyl-methylamino]-6-oxohexyl]-ethyl-methylazanium is sourced from PubChem (CID 10909236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).