2-[2-[2-[2-[2-[4-[4-[3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazin-1-yl]-4-oxobutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-[2-[2-[2-[2-[4-[3-[3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]piperazine-1-carbonyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C120H131F3N22O20 — CID 159522996

About 2-[2-[2-[2-[2-[4-[4-[3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazin-1-yl]-4-oxobutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-[2-[2-[2-[2-[4-[3-[3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]piperazine-1-carbonyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

2-[2-[2-[2-[2-[4-[4-[3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazin-1-yl]-4-oxobutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-[2-[2-[2-[2-[4-[3-[3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]piperazine-1-carbonyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 159522996) has the molecular formula C120H131F3N22O20 and a molecular weight of 2258.50 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[4-[4-[3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazin-1-yl]-4-oxobutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-[2-[2-[2-[2-[4-[3-[3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]piperazine-1-carbonyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[4-[4-[3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazin-1-yl]-4-oxobutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-[2-[2-[2-[2-[4-[3-[3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]piperazine-1-carbonyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• PubChem CID: 159522996
• Molecular Formula: C120H131F3N22O20
• Molecular Weight: 2258.50 g/mol
• Exact Mass: 2256.99
• IUPAC Name: 2-[2-[2-[2-[2-[4-[4-[3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazin-1-yl]-4-oxobutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-[2-[2-[2-[2-[4-[3-[3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]piperazine-1-carbonyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• SMILES: CN(C)c1ccc2c(-c3ccc(C(=O)NCCOCCOCCOCCn4cc(CCCOC(=O)N5CCN(C(=O)n6cc(-c7ccc(OC(F)(F)F)cc7)nn6)C(Cc6ccccc6)C5)nn4)c(C(=O)[O-])c3)c3ccc(=[N+](C)C)cc-3oc2c1.Cc1ccc(-c2cn(C(=O)N3CCN(C(=O)CCCc4cn(CCOCCOCCOCCNC(=O)c5ccc(-c6c7ccc(=[N+](C)C)cc-7oc7cc(N(C)C)ccc67)cc5C(=O)[O-])nn4)CC3Cc3ccccc3)nn2)cc1
• InChI: InChI=1S/C60H64F3N11O11.C60H67N11O9/c1-69(2)44-15-20-49-53(35-44)84-54-36-45(70(3)4)16-21-50(54)55(49)42-14-19-48(51(34-42)57(76)77)56(75)64-22-27-80-29-31-82-32-30-81-28-25-72-37-43(65-67-72)11-8-26-83-59(79)71-23-24-73(46(38-71)33-40-9-6-5-7-10-40)58(78)74-39-52(66-68-74)41-12-17-47(18-13-41)85-60(61,62)63;1-41-14-16-43(17-15-41)53-40-71(65-63-53)60(76)70-26-25-68(39-48(70)34-42-10-7-6-8-11-42)56(72)13-9-12-45-38-69(64-62-45)27-29-78-31-33-79-32-30-77-28-24-61-58(73)49-21-18-44(35-52(49)59(74)75)57-50-22-19-46(66(2)3)36-54(50)80-55-37-47(67(4)5)20-23-51(55)57/h5-7,9-10,12-21,34-37,39,46H,8,11,22-33,38H2,1-4H3,(H-,64,75,76,77);6-8,10-11,14-23,35-38,40,48H,9,12-13,24-34,39H2,1-5H3,(H-,61,73,74,75)
• InChIKey: MCARRKQLFRKVEE-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 455.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 47
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2258.50
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[2-[2-[2-[2-[4-[4-[3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazin-1-yl]-4-oxobutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-[2-[2-[2-[2-[4-[3-[3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]piperazine-1-carbonyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The IUPAC name of 2-[2-[2-[2-[2-[4-[4-[3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazin-1-yl]-4-oxobutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-[2-[2-[2-[2-[4-[3-[3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]piperazine-1-carbonyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 159522996) is 2-[2-[2-[2-[2-[4-[4-[3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazin-1-yl]-4-oxobutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-[2-[2-[2-[2-[4-[3-[3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]piperazine-1-carbonyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

What is the SMILES notation for 2-[2-[2-[2-[2-[4-[4-[3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazin-1-yl]-4-oxobutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-[2-[2-[2-[2-[4-[3-[3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]piperazine-1-carbonyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The canonical SMILES for 2-[2-[2-[2-[2-[4-[4-[3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazin-1-yl]-4-oxobutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-[2-[2-[2-[2-[4-[3-[3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]piperazine-1-carbonyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is CN(C)c1ccc2c(-c3ccc(C(=O)NCCOCCOCCOCCn4cc(CCCOC(=O)N5CCN(C(=O)n6cc(-c7ccc(OC(F)(F)F)cc7)nn6)C(Cc6ccccc6)C5)nn4)c(C(=O)[O-])c3)c3ccc(=[N+](C)C)cc-3oc2c1.Cc1ccc(-c2cn(C(=O)N3CCN(C(=O)CCCc4cn(CCOCCOCCOCCNC(=O)c5ccc(-c6c7ccc(=[N+](C)C)cc-7oc7cc(N(C)C)ccc67)cc5C(=O)[O-])nn4)CC3Cc3ccccc3)nn2)cc1.

What is the InChIKey of 2-[2-[2-[2-[2-[4-[4-[3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazin-1-yl]-4-oxobutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-[2-[2-[2-[2-[4-[3-[3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]piperazine-1-carbonyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The InChIKey is MCARRKQLFRKVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64F3N11O11.C60H67N11O9/c1-69(2)44-15-20-49-53(35-44)84-54-36-45(70(3)4)16-21-50(54)55(49)42-14-19-48(51(34-42)57(76)77)56(75)64-22-27-80-29-31-82-32-30-81-28-25-72-37-43(65-67-72)11-8-26-83-59(79)71-23-24-73(46(38-71)33-40-9-6-5-7-10-40)58(78)74-39-52(66-68-74)41-12-17-47(18-13-41)85-60(61,62)63;1-41-14-16-43(17-15-41)53-40-71(65-63-53)60(76)70-26-25-68(39-48(70)34-42-10-7-6-8-11-42)56(72)13-9-12-45-38-69(64-62-45)27-29-78-31-33-79-32-30-77-28-24-61-58(73)49-21-18-44(35-52(49)59(74)75)57-50-22-19-46(66(2)3)36-54(50)80-55-37-47(67(4)5)20-23-51(55)57/h5-7,9-10,12-21,34-37,39,46H,8,11,22-33,38H2,1-4H3,(H-,64,75,76,77);6-8,10-11,14-23,35-38,40,48H,9,12-13,24-34,39H2,1-5H3,(H-,61,73,74,75).

What are the key properties of 2-[2-[2-[2-[2-[4-[4-[3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazin-1-yl]-4-oxobutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-[2-[2-[2-[2-[4-[3-[3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]piperazine-1-carbonyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

2-[2-[2-[2-[2-[4-[4-[3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazin-1-yl]-4-oxobutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-[2-[2-[2-[2-[4-[3-[3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]piperazine-1-carbonyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 2258.50 g/mol, XLogP of 10.91, 47 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[4-[4-[3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazin-1-yl]-4-oxobutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-[2-[2-[2-[2-[4-[3-[3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]piperazine-1-carbonyl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 159522996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).