About sodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-cyclopropyl-2-fluorobenzene;5-prop-2-enyl-2H-quinolin-2-ide
sodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-cyclopropyl-2-fluorobenzene;5-prop-2-enyl-2H-quinolin-2-ide (PubChem CID 165139684) has the molecular formula C35H39FN3Na
and a molecular weight of 543.71 g/mol. Its IUPAC name is sodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-cyclopropyl-2-fluorobenzene;5-prop-2-enyl-2H-quinolin-2-ide.
Molecular Properties
| Compound Name | sodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-cyclopropyl-2-fluorobenzene;5-prop-2-enyl-2H-quinolin-2-ide |
|---|
| PubChem CID | 165139684 |
|---|
| Molecular Formula | C35H39FN3Na |
|---|
| Molecular Weight | 543.71 g/mol |
|---|
| Exact Mass | 543.30 |
|---|
| IUPAC Name | sodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-cyclopropyl-2-fluorobenzene;5-prop-2-enyl-2H-quinolin-2-ide |
|---|
| SMILES | C=C(NCc1ccccc1)C1CCCN1C.C=CCc1cccc2n[c-]ccc12.Fc1ccccc1C1CC1.[Na+] |
|---|
| InChI | InChI=1S/C14H20N2.C12H10N.C9H9F.Na/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;1-2-5-10-6-3-8-12-11(10)7-4-9-13-12;10-9-4-2-1-3-8(9)7-5-6-7;/h3-5,7-8,14-15H,1,6,9-11H2,2H3;2-4,6-8H,1,5H2;1-4,7H,5-6H2;/q;-1;;+1 |
|---|
| InChIKey | IEHJCHDHHFDUHE-UHFFFAOYSA-N |
|---|
| XLogP | 4.85 |
|---|
| TPSA | 28.16 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 543.71 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze sodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-cyclopropyl-2-fluorobenzene;5-prop-2-enyl-2H-quinolin-2-ide 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 sodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-cyclopropyl-2-fluorobenzene;5-prop-2-enyl-2H-quinolin-2-ide?
The IUPAC name of sodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-cyclopropyl-2-fluorobenzene;5-prop-2-enyl-2H-quinolin-2-ide (CID 165139684) is sodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-cyclopropyl-2-fluorobenzene;5-prop-2-enyl-2H-quinolin-2-ide.
What is the SMILES notation for sodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-cyclopropyl-2-fluorobenzene;5-prop-2-enyl-2H-quinolin-2-ide?
The canonical SMILES for sodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-cyclopropyl-2-fluorobenzene;5-prop-2-enyl-2H-quinolin-2-ide is C=C(NCc1ccccc1)C1CCCN1C.C=CCc1cccc2n[c-]ccc12.Fc1ccccc1C1CC1.[Na+].
What is the InChIKey of sodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-cyclopropyl-2-fluorobenzene;5-prop-2-enyl-2H-quinolin-2-ide?
The InChIKey is IEHJCHDHHFDUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2.C12H10N.C9H9F.Na/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;1-2-5-10-6-3-8-12-11(10)7-4-9-13-12;10-9-4-2-1-3-8(9)7-5-6-7;/h3-5,7-8,14-15H,1,6,9-11H2,2H3;2-4,6-8H,1,5H2;1-4,7H,5-6H2;/q;-1;;+1.
What are the key properties of sodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-cyclopropyl-2-fluorobenzene;5-prop-2-enyl-2H-quinolin-2-ide?
sodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-cyclopropyl-2-fluorobenzene;5-prop-2-enyl-2H-quinolin-2-ide has a molecular weight of 543.71 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-cyclopropyl-2-fluorobenzene;5-prop-2-enyl-2H-quinolin-2-ide is sourced from PubChem (CID 165139684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).