About 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine
1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine (PubChem CID 87420878) has the molecular formula C31H33ClN5O4+
and a molecular weight of 575.09 g/mol. Its IUPAC name is 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine.
Molecular Properties
| Compound Name | 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine |
|---|
| PubChem CID | 87420878 |
|---|
| Molecular Formula | C31H33ClN5O4+ |
|---|
| Molecular Weight | 575.09 g/mol |
|---|
| Exact Mass | 574.22 |
|---|
| IUPAC Name | 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine |
|---|
| SMILES | N#CN/C(=N\CCCCCCOc1ccc(Cl)cc1)Nc1cc[n+](C2(Cc3ccccc3)OC(=O)CCC2=O)cc1 |
|---|
| InChI | InChI=1S/C31H32ClN5O4/c32-25-10-12-27(13-11-25)40-21-7-2-1-6-18-34-30(35-23-33)36-26-16-19-37(20-17-26)31(22-24-8-4-3-5-9-24)28(38)14-15-29(39)41-31/h3-5,8-13,16-17,19-20H,1-2,6-7,14-15,18,21-22H2,(H,34,35)/p+1 |
|---|
| InChIKey | JVWGCLXOTJROCK-UHFFFAOYSA-O |
|---|
| XLogP | 4.91 |
|---|
| TPSA | 116.69 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 575.09 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine 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 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine?
The IUPAC name of 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine (CID 87420878) is 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine.
What is the SMILES notation for 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine?
The canonical SMILES for 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine is N#CN/C(=N\CCCCCCOc1ccc(Cl)cc1)Nc1cc[n+](C2(Cc3ccccc3)OC(=O)CCC2=O)cc1.
What is the InChIKey of 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine?
The InChIKey is JVWGCLXOTJROCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H32ClN5O4/c32-25-10-12-27(13-11-25)40-21-7-2-1-6-18-34-30(35-23-33)36-26-16-19-37(20-17-26)31(22-24-8-4-3-5-9-24)28(38)14-15-29(39)41-31/h3-5,8-13,16-17,19-20H,1-2,6-7,14-15,18,21-22H2,(H,34,35)/p+1.
What are the key properties of 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine?
1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine has a molecular weight of 575.09 g/mol, XLogP of 4.91, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine is sourced from PubChem (CID 87420878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).