1-[2-(1-deuteriooxy-3-hydroxypropan-2-yl)pyrrolidin-1-ium-1-yl]-4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butan-1-one

C33H42N7O7+ — CID 59064774

About 1-[2-(1-deuteriooxy-3-hydroxypropan-2-yl)pyrrolidin-1-ium-1-yl]-4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butan-1-one

1-[2-(1-deuteriooxy-3-hydroxypropan-2-yl)pyrrolidin-1-ium-1-yl]-4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butan-1-one (PubChem CID 59064774) has the molecular formula C33H42N7O7+ and a molecular weight of 649.75 g/mol. Its IUPAC name is 1-[2-(1-deuteriooxy-3-hydroxypropan-2-yl)pyrrolidin-1-ium-1-yl]-4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butan-1-one.

Molecular Properties

• Compound Name: 1-[2-(1-deuteriooxy-3-hydroxypropan-2-yl)pyrrolidin-1-ium-1-yl]-4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butan-1-one
• PubChem CID: 59064774
• Molecular Formula: C33H42N7O7+
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.32
• IUPAC Name: 1-[2-(1-deuteriooxy-3-hydroxypropan-2-yl)pyrrolidin-1-ium-1-yl]-4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butan-1-one
• SMILES: [2H]OCC(CO)C1CCC[NH+]1C(=O)CCCN(CC)c1ccc(/N=N/c2cc(OC)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2OC)cc1
• InChI: InChI=1S/C33H41N7O7/c1-4-38(17-6-8-33(43)39-18-5-7-30(39)23(21-41)22-42)26-13-9-24(10-14-26)34-36-28-19-32(47-3)29(20-31(28)46-2)37-35-25-11-15-27(16-12-25)40(44)45/h9-16,19-20,23,30,41-42H,4-8,17-18,21-22H2,1-3H3/p+1/b36-34+,37-35+/i41D
• InChIKey: MSMNTTKNYUXVBV-HOAXQNFDSA-O
• XLogP: 5.22
• TPSA: 176.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 1-[2-(1-deuteriooxy-3-hydroxypropan-2-yl)pyrrolidin-1-ium-1-yl]-4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butan-1-one?

The IUPAC name of 1-[2-(1-deuteriooxy-3-hydroxypropan-2-yl)pyrrolidin-1-ium-1-yl]-4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butan-1-one (CID 59064774) is 1-[2-(1-deuteriooxy-3-hydroxypropan-2-yl)pyrrolidin-1-ium-1-yl]-4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butan-1-one.

What is the SMILES notation for 1-[2-(1-deuteriooxy-3-hydroxypropan-2-yl)pyrrolidin-1-ium-1-yl]-4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butan-1-one?

The canonical SMILES for 1-[2-(1-deuteriooxy-3-hydroxypropan-2-yl)pyrrolidin-1-ium-1-yl]-4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butan-1-one is [2H]OCC(CO)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 1-[2-(1-deuteriooxy-3-hydroxypropan-2-yl)pyrrolidin-1-ium-1-yl]-4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butan-1-one?

The InChIKey is MSMNTTKNYUXVBV-HOAXQNFDSA-O. The full InChI is InChI=1S/C33H41N7O7/c1-4-38(17-6-8-33(43)39-18-5-7-30(39)23(21-41)22-42)26-13-9-24(10-14-26)34-36-28-19-32(47-3)29(20-31(28)46-2)37-35-25-11-15-27(16-12-25)40(44)45/h9-16,19-20,23,30,41-42H,4-8,17-18,21-22H2,1-3H3/p+1/b36-34+,37-35+/i41D.

What are the key properties of 1-[2-(1-deuteriooxy-3-hydroxypropan-2-yl)pyrrolidin-1-ium-1-yl]-4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butan-1-one?

1-[2-(1-deuteriooxy-3-hydroxypropan-2-yl)pyrrolidin-1-ium-1-yl]-4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butan-1-one has a molecular weight of 649.75 g/mol, XLogP of 5.22, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-deuteriooxy-3-hydroxypropan-2-yl)pyrrolidin-1-ium-1-yl]-4-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]butan-1-one is sourced from PubChem (CID 59064774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).