About 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide
9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide (PubChem CID 52934748) has the molecular formula C43H55I3N4
and a molecular weight of 1008.65 g/mol. Its IUPAC name is 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide.
Molecular Properties
| Compound Name | 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide |
|---|
| PubChem CID | 52934748 |
|---|
| Molecular Formula | C43H55I3N4 |
|---|
| Molecular Weight | 1008.65 g/mol |
|---|
| Exact Mass | 1008.16 |
|---|
| IUPAC Name | 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide |
|---|
| SMILES | C[n+]1ccc(/C=C/c2ccc3c(c2)c2cc(/C=C/c4cc[n+](C)cc4)ccc2n3CCCCCCCCC[N+]2(C)CCCCC2)cc1.[I-].[I-].[I-] |
|---|
| InChI | InChI=1S/C43H55N4.3HI/c1-44-27-22-36(23-28-44)14-16-38-18-20-42-40(34-38)41-35-39(17-15-37-24-29-45(2)30-25-37)19-21-43(41)46(42)26-10-7-5-4-6-8-11-31-47(3)32-12-9-13-33-47;;;/h14-25,27-30,34-35H,4-13,26,31-33H2,1-3H3;3*1H/q+3;;;/p-3 |
|---|
| InChIKey | ULGUJVVZSLMGME-UHFFFAOYSA-K |
|---|
| XLogP | 0.16 |
|---|
| TPSA | 12.69 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 1 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 50 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 1008.65 |
| LogP ≤ 5 | 0.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
|---|
Analyze 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide 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 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide?
The IUPAC name of 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide (CID 52934748) is 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide.
What is the SMILES notation for 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide?
The canonical SMILES for 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide is C[n+]1ccc(/C=C/c2ccc3c(c2)c2cc(/C=C/c4cc[n+](C)cc4)ccc2n3CCCCCCCCC[N+]2(C)CCCCC2)cc1.[I-].[I-].[I-].
What is the InChIKey of 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide?
The InChIKey is ULGUJVVZSLMGME-UHFFFAOYSA-K. The full InChI is InChI=1S/C43H55N4.3HI/c1-44-27-22-36(23-28-44)14-16-38-18-20-42-40(34-38)41-35-39(17-15-37-24-29-45(2)30-25-37)19-21-43(41)46(42)26-10-7-5-4-6-8-11-31-47(3)32-12-9-13-33-47;;;/h14-25,27-30,34-35H,4-13,26,31-33H2,1-3H3;3*1H/q+3;;;/p-3.
What are the key properties of 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide?
9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide has a molecular weight of 1008.65 g/mol, XLogP of 0.16, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide is sourced from PubChem (CID 52934748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).