[6-(diethylamino)-9-[2-[[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-5-ethyltriazol-4-yl]methyl-methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium

C46H50N7O6+ — CID 123381236

About [6-(diethylamino)-9-[2-[[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-5-ethyltriazol-4-yl]methyl-methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium

[6-(diethylamino)-9-[2-[[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-5-ethyltriazol-4-yl]methyl-methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium (PubChem CID 123381236) has the molecular formula C46H50N7O6+ and a molecular weight of 796.95 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-[[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-5-ethyltriazol-4-yl]methyl-methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [6-(diethylamino)-9-[2-[[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-5-ethyltriazol-4-yl]methyl-methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
• PubChem CID: 123381236
• Molecular Formula: C46H50N7O6+
• Molecular Weight: 796.95 g/mol
• Exact Mass: 796.38
• IUPAC Name: [6-(diethylamino)-9-[2-[[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-5-ethyltriazol-4-yl]methyl-methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
• SMILES: CCc1c(CN(C)C(=O)c2ccccc2-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)nnn1Cc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
• InChI: InChI=1S/C46H50N7O6/c1-7-39-38(47-48-52(39)28-30-16-18-31(19-17-30)46(57)59-53-42(54)24-25-43(53)55)29-49(6)45(56)35-15-13-12-14-34(35)44-36-22-20-32(50(8-2)9-3)26-40(36)58-41-27-33(21-23-37(41)44)51(10-4)11-5/h12-23,26-27H,7-11,24-25,28-29H2,1-6H3/q+1
• InChIKey: CPKIFSLPCZALID-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 134.09 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.95
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-[2-[[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-5-ethyltriazol-4-yl]methyl-methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?

The IUPAC name of [6-(diethylamino)-9-[2-[[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-5-ethyltriazol-4-yl]methyl-methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium (CID 123381236) is [6-(diethylamino)-9-[2-[[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-5-ethyltriazol-4-yl]methyl-methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium.

What is the SMILES notation for [6-(diethylamino)-9-[2-[[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-5-ethyltriazol-4-yl]methyl-methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?

The canonical SMILES for [6-(diethylamino)-9-[2-[[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-5-ethyltriazol-4-yl]methyl-methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium is CCc1c(CN(C)C(=O)c2ccccc2-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)nnn1Cc1ccc(C(=O)ON2C(=O)CCC2=O)cc1.

What is the InChIKey of [6-(diethylamino)-9-[2-[[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-5-ethyltriazol-4-yl]methyl-methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?

The InChIKey is CPKIFSLPCZALID-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N7O6/c1-7-39-38(47-48-52(39)28-30-16-18-31(19-17-30)46(57)59-53-42(54)24-25-43(53)55)29-49(6)45(56)35-15-13-12-14-34(35)44-36-22-20-32(50(8-2)9-3)26-40(36)58-41-27-33(21-23-37(41)44)51(10-4)11-5/h12-23,26-27H,7-11,24-25,28-29H2,1-6H3/q+1.

What are the key properties of [6-(diethylamino)-9-[2-[[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-5-ethyltriazol-4-yl]methyl-methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?

[6-(diethylamino)-9-[2-[[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-5-ethyltriazol-4-yl]methyl-methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium has a molecular weight of 796.95 g/mol, XLogP of 6.56, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(diethylamino)-9-[2-[[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-5-ethyltriazol-4-yl]methyl-methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 123381236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).