About [6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-[2-[[4-[[4-[2-[[6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-ethylazaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-ethylazanium
[6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-[2-[[4-[[4-[2-[[6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-ethylazaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-ethylazanium (PubChem CID 134338370) has the molecular formula C71H88N6O6+2
and a molecular weight of 1121.52 g/mol. Its IUPAC name is [6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-[2-[[4-[[4-[2-[[6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-ethylazaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-ethylazanium.
Molecular Properties
| Compound Name | [6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-[2-[[4-[[4-[2-[[6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-ethylazaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-ethylazanium |
|---|
| PubChem CID | 134338370 |
|---|
| Molecular Formula | C71H88N6O6+2 |
|---|
| Molecular Weight | 1121.52 g/mol |
|---|
| Exact Mass | 1120.68 |
|---|
| IUPAC Name | [6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-[2-[[4-[[4-[2-[[6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-ethylazaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-ethylazanium |
|---|
| SMILES | CCN(CC)c1ccc2c(-c3ccccc3C)c3cc/c(=[N+](\CC)CCOC(=O)NC4CCC(CC5CCC(NC(=O)OCC/[N+](CC)=c6\ccc7c(-c8ccccc8C)c8ccc(N(CC)CC)cc8oc-7c6)CC5)CC4)cc-3oc2c1 |
|---|
| InChI | InChI=1S/C71H86N6O6/c1-9-74(10-2)54-31-35-60-64(44-54)82-66-46-56(33-37-62(66)68(60)58-21-17-15-19-48(58)7)76(13-5)39-41-80-70(78)72-52-27-23-50(24-28-52)43-51-25-29-53(30-26-51)73-71(79)81-42-40-77(14-6)57-34-38-63-67(47-57)83-65-45-55(75(11-3)12-4)32-36-61(65)69(63)59-22-18-16-20-49(59)8/h15-22,31-38,44-47,50-53H,9-14,23-30,39-43H2,1-8H3/p+2 |
|---|
| InChIKey | ZXYCWVKNBSQYPV-UHFFFAOYSA-P |
|---|
| XLogP | 14.28 |
|---|
| TPSA | 115.44 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 20 |
|---|
| Heavy Atoms | 83 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1121.52 |
| LogP ≤ 5 | 14.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Analyze [6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-[2-[[4-[[4-[2-[[6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-ethylazaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-ethylazanium 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 [6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-[2-[[4-[[4-[2-[[6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-ethylazaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-ethylazanium?
The IUPAC name of [6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-[2-[[4-[[4-[2-[[6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-ethylazaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-ethylazanium (CID 134338370) is [6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-[2-[[4-[[4-[2-[[6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-ethylazaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-ethylazanium.
What is the SMILES notation for [6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-[2-[[4-[[4-[2-[[6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-ethylazaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-ethylazanium?
The canonical SMILES for [6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-[2-[[4-[[4-[2-[[6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-ethylazaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-ethylazanium is CCN(CC)c1ccc2c(-c3ccccc3C)c3cc/c(=[N+](\CC)CCOC(=O)NC4CCC(CC5CCC(NC(=O)OCC/[N+](CC)=c6\ccc7c(-c8ccccc8C)c8ccc(N(CC)CC)cc8oc-7c6)CC5)CC4)cc-3oc2c1.
What is the InChIKey of [6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-[2-[[4-[[4-[2-[[6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-ethylazaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-ethylazanium?
The InChIKey is ZXYCWVKNBSQYPV-UHFFFAOYSA-P. The full InChI is InChI=1S/C71H86N6O6/c1-9-74(10-2)54-31-35-60-64(44-54)82-66-46-56(33-37-62(66)68(60)58-21-17-15-19-48(58)7)76(13-5)39-41-80-70(78)72-52-27-23-50(24-28-52)43-51-25-29-53(30-26-51)73-71(79)81-42-40-77(14-6)57-34-38-63-67(47-57)83-65-45-55(75(11-3)12-4)32-36-61(65)69(63)59-22-18-16-20-49(59)8/h15-22,31-38,44-47,50-53H,9-14,23-30,39-43H2,1-8H3/p+2.
What are the key properties of [6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-[2-[[4-[[4-[2-[[6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-ethylazaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-ethylazanium?
[6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-[2-[[4-[[4-[2-[[6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-ethylazaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-ethylazanium has a molecular weight of 1121.52 g/mol, XLogP of 14.28, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-[2-[[4-[[4-[2-[[6-(diethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]-ethylazaniumyl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxy]ethyl]-ethylazanium is sourced from PubChem (CID 134338370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).