About N,N-dimethyl-3,4-bis[(Z)-octadec-9-enoxy]butan-1-amine
N,N-dimethyl-3,4-bis[(Z)-octadec-9-enoxy]butan-1-amine (PubChem CID 15056899) has the molecular formula C42H83NO2
and a molecular weight of 634.13 g/mol. Its IUPAC name is N,N-dimethyl-3,4-bis[(Z)-octadec-9-enoxy]butan-1-amine.
Molecular Properties
| Compound Name | N,N-dimethyl-3,4-bis[(Z)-octadec-9-enoxy]butan-1-amine |
|---|
| PubChem CID | 15056899 |
|---|
| Molecular Formula | C42H83NO2 |
|---|
| Molecular Weight | 634.13 g/mol |
|---|
| Exact Mass | 633.64 |
|---|
| IUPAC Name | N,N-dimethyl-3,4-bis[(Z)-octadec-9-enoxy]butan-1-amine |
|---|
| SMILES | CCCCCCCC/C=C\CCCCCCCCOCC(CCN(C)C)OCCCCCCCC/C=C\CCCCCCCC |
|---|
| InChI | InChI=1S/C42H83NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-44-41-42(37-38-43(3)4)45-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,42H,5-18,23-41H2,1-4H3/b21-19-,22-20- |
|---|
| InChIKey | RKCXVUUQHPZYNN-WRBBJXAJSA-N |
|---|
| XLogP | 13.41 |
|---|
| TPSA | 21.70 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 38 |
|---|
| Heavy Atoms | 45 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 634.13 |
| LogP ≤ 5 | 13.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze N,N-dimethyl-3,4-bis[(Z)-octadec-9-enoxy]butan-1-amine with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N,N-dimethyl-3,4-bis[(Z)-octadec-9-enoxy]butan-1-amine?
The IUPAC name of N,N-dimethyl-3,4-bis[(Z)-octadec-9-enoxy]butan-1-amine (CID 15056899) is N,N-dimethyl-3,4-bis[(Z)-octadec-9-enoxy]butan-1-amine.
What is the SMILES notation for N,N-dimethyl-3,4-bis[(Z)-octadec-9-enoxy]butan-1-amine?
The canonical SMILES for N,N-dimethyl-3,4-bis[(Z)-octadec-9-enoxy]butan-1-amine is CCCCCCCC/C=C\CCCCCCCCOCC(CCN(C)C)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of N,N-dimethyl-3,4-bis[(Z)-octadec-9-enoxy]butan-1-amine?
The InChIKey is RKCXVUUQHPZYNN-WRBBJXAJSA-N. The full InChI is InChI=1S/C42H83NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-44-41-42(37-38-43(3)4)45-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,42H,5-18,23-41H2,1-4H3/b21-19-,22-20-.
What are the key properties of N,N-dimethyl-3,4-bis[(Z)-octadec-9-enoxy]butan-1-amine?
N,N-dimethyl-3,4-bis[(Z)-octadec-9-enoxy]butan-1-amine has a molecular weight of 634.13 g/mol, XLogP of 13.41, 38 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3,4-bis[(Z)-octadec-9-enoxy]butan-1-amine is sourced from PubChem (CID 15056899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).