About dimethyl-bis[(E)-octadec-1-enyl]azanium
dimethyl-bis[(E)-octadec-1-enyl]azanium (PubChem CID 11377119) has the molecular formula C38H76N+
and a molecular weight of 547.03 g/mol. Its IUPAC name is dimethyl-bis[(E)-octadec-1-enyl]azanium.
Molecular Properties
| Compound Name | dimethyl-bis[(E)-octadec-1-enyl]azanium |
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| PubChem CID | 11377119 |
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| Molecular Formula | C38H76N+ |
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| Molecular Weight | 547.03 g/mol |
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| Exact Mass | 546.60 |
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| IUPAC Name | dimethyl-bis[(E)-octadec-1-enyl]azanium |
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| SMILES | CCCCCCCCCCCCCCCC/C=C/[N+](C)(C)/C=C/CCCCCCCCCCCCCCCC |
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| InChI | InChI=1S/C38H76N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-38H,5-34H2,1-4H3/q+1/b37-35+,38-36+ |
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| InChIKey | NGZSKXNBTXMPPX-ATXIYDNESA-N |
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| XLogP | 13.83 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 32 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 547.03 |
| LogP ≤ 5 | 13.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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 dimethyl-bis[(E)-octadec-1-enyl]azanium?
The IUPAC name of dimethyl-bis[(E)-octadec-1-enyl]azanium (CID 11377119) is dimethyl-bis[(E)-octadec-1-enyl]azanium.
What is the SMILES notation for dimethyl-bis[(E)-octadec-1-enyl]azanium?
The canonical SMILES for dimethyl-bis[(E)-octadec-1-enyl]azanium is CCCCCCCCCCCCCCCC/C=C/[N+](C)(C)/C=C/CCCCCCCCCCCCCCCC.
What is the InChIKey of dimethyl-bis[(E)-octadec-1-enyl]azanium?
The InChIKey is NGZSKXNBTXMPPX-ATXIYDNESA-N. The full InChI is InChI=1S/C38H76N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-38H,5-34H2,1-4H3/q+1/b37-35+,38-36+.
What are the key properties of dimethyl-bis[(E)-octadec-1-enyl]azanium?
dimethyl-bis[(E)-octadec-1-enyl]azanium has a molecular weight of 547.03 g/mol, XLogP of 13.83, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis[(E)-octadec-1-enyl]azanium is sourced from PubChem (CID 11377119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).