2-[2-[3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-1-ium-2-yl]propoxy]-2-oxoethoxy]acetic acid

C37H46N7O11+ — CID 59064769

About 2-[2-[3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-1-ium-2-yl]propoxy]-2-oxoethoxy]acetic acid

2-[2-[3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-1-ium-2-yl]propoxy]-2-oxoethoxy]acetic acid (PubChem CID 59064769) has the molecular formula C37H46N7O11+ and a molecular weight of 765.82 g/mol. Its IUPAC name is 2-[2-[3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-1-ium-2-yl]propoxy]-2-oxoethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-1-ium-2-yl]propoxy]-2-oxoethoxy]acetic acid
• PubChem CID: 59064769
• Molecular Formula: C37H46N7O11+
• Molecular Weight: 765.82 g/mol
• Exact Mass: 765.33
• IUPAC Name: 2-[2-[3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-1-ium-2-yl]propoxy]-2-oxoethoxy]acetic acid
• SMILES: [2H]OCC(COC(=O)COCC(=O)O)C1CCC[NH+]1C(=O)CCCN(CC)c1ccc(/N=N/c2cc(OC)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2OC)cc1
• InChI: InChI=1S/C37H45N7O11/c1-4-42(17-6-8-35(46)43-18-5-7-32(43)25(21-45)22-55-37(49)24-54-23-36(47)48)28-13-9-26(10-14-28)38-40-30-19-34(53-3)31(20-33(30)52-2)41-39-27-11-15-29(16-12-27)44(50)51/h9-16,19-20,25,32,45H,4-8,17-18,21-24H2,1-3H3,(H,47,48)/p+1/b40-38+,41-39+/i45D
• InChIKey: JXXVBTDJNAQZAR-HYDRRVLSSA-O
• XLogP: 4.88
• TPSA: 228.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.82
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-1-ium-2-yl]propoxy]-2-oxoethoxy]acetic acid?

The IUPAC name of 2-[2-[3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-1-ium-2-yl]propoxy]-2-oxoethoxy]acetic acid (CID 59064769) is 2-[2-[3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-1-ium-2-yl]propoxy]-2-oxoethoxy]acetic acid.

What is the SMILES notation for 2-[2-[3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-1-ium-2-yl]propoxy]-2-oxoethoxy]acetic acid?

The canonical SMILES for 2-[2-[3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-1-ium-2-yl]propoxy]-2-oxoethoxy]acetic acid is [2H]OCC(COC(=O)COCC(=O)O)C1CCC[NH+]1C(=O)CCCN(CC)c1ccc(/N=N/c2cc(OC)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2OC)cc1.

What is the InChIKey of 2-[2-[3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-1-ium-2-yl]propoxy]-2-oxoethoxy]acetic acid?

The InChIKey is JXXVBTDJNAQZAR-HYDRRVLSSA-O. The full InChI is InChI=1S/C37H45N7O11/c1-4-42(17-6-8-35(46)43-18-5-7-32(43)25(21-45)22-55-37(49)24-54-23-36(47)48)28-13-9-26(10-14-28)38-40-30-19-34(53-3)31(20-33(30)52-2)41-39-27-11-15-29(16-12-27)44(50)51/h9-16,19-20,25,32,45H,4-8,17-18,21-24H2,1-3H3,(H,47,48)/p+1/b40-38+,41-39+/i45D.

What are the key properties of 2-[2-[3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-1-ium-2-yl]propoxy]-2-oxoethoxy]acetic acid?

2-[2-[3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-1-ium-2-yl]propoxy]-2-oxoethoxy]acetic acid has a molecular weight of 765.82 g/mol, XLogP of 4.88, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-deuteriooxy-2-[1-[4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butanoyl]pyrrolidin-1-ium-2-yl]propoxy]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 59064769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).