[9-[2-carboxy-4-[3-[[2-[2-[3-[2-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-1,3-dioxane-5-carbonyl]amino]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C66H73N12O14S+ — CID 171351591

About [9-[2-carboxy-4-[3-[[2-[2-[3-[2-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-1,3-dioxane-5-carbonyl]amino]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-4-[3-[[2-[2-[3-[2-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-1,3-dioxane-5-carbonyl]amino]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 171351591) has the molecular formula C66H73N12O14S+ and a molecular weight of 1290.45 g/mol. Its IUPAC name is [9-[2-carboxy-4-[3-[[2-[2-[3-[2-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-1,3-dioxane-5-carbonyl]amino]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [9-[2-carboxy-4-[3-[[2-[2-[3-[2-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-1,3-dioxane-5-carbonyl]amino]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• PubChem CID: 171351591
• Molecular Formula: C66H73N12O14S+
• Molecular Weight: 1290.45 g/mol
• Exact Mass: 1289.51
• IUPAC Name: [9-[2-carboxy-4-[3-[[2-[2-[3-[2-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-1,3-dioxane-5-carbonyl]amino]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• SMILES: COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)c(OC)cc1/N=N/c1ccc(N(C)CCCC(=O)NCCSC2CC(=O)N(CCC3OCC(C(=O)NCCCNC(=O)c4ccc(-c5c6ccc(=[N+](C)C)cc-6oc6cc(N(C)C)ccc56)c(C(=O)O)c4)CO3)C2=O)cc1
• InChI: InChI=1S/C66H72N12O14S/c1-74(2)46-20-23-49-54(33-46)92-55-34-47(75(3)4)21-24-50(55)62(49)48-22-11-40(32-51(48)66(84)85)63(81)68-26-9-27-69-64(82)41-38-90-61(91-39-41)25-30-77-60(80)37-58(65(77)83)93-31-28-67-59(79)10-8-29-76(5)44-16-12-42(13-17-44)70-72-52-35-57(89-7)53(36-56(52)88-6)73-71-43-14-18-45(19-15-43)78(86)87/h11-24,32-36,41,58,61H,8-10,25-31,37-39H2,1-7H3,(H3-,67,68,69,79,81,82,84,85)/p+1/b72-70+,73-71+
• InChIKey: VRTYYJILSKRWEC-KNEXNFFJSA-O
• XLogP: 9.27
• TPSA: 314.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.45
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-4-[3-[[2-[2-[3-[2-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-1,3-dioxane-5-carbonyl]amino]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The IUPAC name of [9-[2-carboxy-4-[3-[[2-[2-[3-[2-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-1,3-dioxane-5-carbonyl]amino]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 171351591) is [9-[2-carboxy-4-[3-[[2-[2-[3-[2-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-1,3-dioxane-5-carbonyl]amino]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

What is the SMILES notation for [9-[2-carboxy-4-[3-[[2-[2-[3-[2-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-1,3-dioxane-5-carbonyl]amino]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The canonical SMILES for [9-[2-carboxy-4-[3-[[2-[2-[3-[2-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-1,3-dioxane-5-carbonyl]amino]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)c(OC)cc1/N=N/c1ccc(N(C)CCCC(=O)NCCSC2CC(=O)N(CCC3OCC(C(=O)NCCCNC(=O)c4ccc(-c5c6ccc(=[N+](C)C)cc-6oc6cc(N(C)C)ccc56)c(C(=O)O)c4)CO3)C2=O)cc1.

What is the InChIKey of [9-[2-carboxy-4-[3-[[2-[2-[3-[2-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-1,3-dioxane-5-carbonyl]amino]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The InChIKey is VRTYYJILSKRWEC-KNEXNFFJSA-O. The full InChI is InChI=1S/C66H72N12O14S/c1-74(2)46-20-23-49-54(33-46)92-55-34-47(75(3)4)21-24-50(55)62(49)48-22-11-40(32-51(48)66(84)85)63(81)68-26-9-27-69-64(82)41-38-90-61(91-39-41)25-30-77-60(80)37-58(65(77)83)93-31-28-67-59(79)10-8-29-76(5)44-16-12-42(13-17-44)70-72-52-35-57(89-7)53(36-56(52)88-6)73-71-43-14-18-45(19-15-43)78(86)87/h11-24,32-36,41,58,61H,8-10,25-31,37-39H2,1-7H3,(H3-,67,68,69,79,81,82,84,85)/p+1/b72-70+,73-71+.

What are the key properties of [9-[2-carboxy-4-[3-[[2-[2-[3-[2-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-1,3-dioxane-5-carbonyl]amino]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

[9-[2-carboxy-4-[3-[[2-[2-[3-[2-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-1,3-dioxane-5-carbonyl]amino]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 1290.45 g/mol, XLogP of 9.27, 28 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-carboxy-4-[3-[[2-[2-[3-[2-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethyl]-1,3-dioxane-5-carbonyl]amino]propylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 171351591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).