2-[[1-[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybutyl]-5,7-dimethoxy-2,2,4-trimethylquinolin-6-yl]diazenyl]-5-nitrobenzonitrile

C34H49N6O6P — CID 122595747

About 2-[[1-[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybutyl]-5,7-dimethoxy-2,2,4-trimethylquinolin-6-yl]diazenyl]-5-nitrobenzonitrile

2-[[1-[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybutyl]-5,7-dimethoxy-2,2,4-trimethylquinolin-6-yl]diazenyl]-5-nitrobenzonitrile (PubChem CID 122595747) has the molecular formula C34H49N6O6P and a molecular weight of 668.78 g/mol. Its IUPAC name is 2-[[1-[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybutyl]-5,7-dimethoxy-2,2,4-trimethylquinolin-6-yl]diazenyl]-5-nitrobenzonitrile.

Molecular Properties

• Compound Name: 2-[[1-[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybutyl]-5,7-dimethoxy-2,2,4-trimethylquinolin-6-yl]diazenyl]-5-nitrobenzonitrile
• PubChem CID: 122595747
• Molecular Formula: C34H49N6O6P
• Molecular Weight: 668.78 g/mol
• Exact Mass: 668.35
• IUPAC Name: 2-[[1-[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybutyl]-5,7-dimethoxy-2,2,4-trimethylquinolin-6-yl]diazenyl]-5-nitrobenzonitrile
• SMILES: CCCOP(OCCCCN1c2cc(OC)c(/N=N/c3ccc([N+](=O)[O-])cc3C#N)c(OC)c2C(C)=CC1(C)C)N(C(C)C)C(C)C
• InChI: InChI=1S/C34H49N6O6P/c1-11-17-45-47(39(23(2)3)24(4)5)46-18-13-12-16-38-29-20-30(43-9)32(33(44-10)31(29)25(6)21-34(38,7)8)37-36-28-15-14-27(40(41)42)19-26(28)22-35/h14-15,19-21,23-24H,11-13,16-18H2,1-10H3/b37-36+
• InChIKey: JUAVKRVLQDRPCA-BSRQYYOTSA-N
• XLogP: 9.47
• TPSA: 135.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.78
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybutyl]-5,7-dimethoxy-2,2,4-trimethylquinolin-6-yl]diazenyl]-5-nitrobenzonitrile?

The IUPAC name of 2-[[1-[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybutyl]-5,7-dimethoxy-2,2,4-trimethylquinolin-6-yl]diazenyl]-5-nitrobenzonitrile (CID 122595747) is 2-[[1-[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybutyl]-5,7-dimethoxy-2,2,4-trimethylquinolin-6-yl]diazenyl]-5-nitrobenzonitrile.

What is the SMILES notation for 2-[[1-[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybutyl]-5,7-dimethoxy-2,2,4-trimethylquinolin-6-yl]diazenyl]-5-nitrobenzonitrile?

The canonical SMILES for 2-[[1-[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybutyl]-5,7-dimethoxy-2,2,4-trimethylquinolin-6-yl]diazenyl]-5-nitrobenzonitrile is CCCOP(OCCCCN1c2cc(OC)c(/N=N/c3ccc([N+](=O)[O-])cc3C#N)c(OC)c2C(C)=CC1(C)C)N(C(C)C)C(C)C.

What is the InChIKey of 2-[[1-[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybutyl]-5,7-dimethoxy-2,2,4-trimethylquinolin-6-yl]diazenyl]-5-nitrobenzonitrile?

The InChIKey is JUAVKRVLQDRPCA-BSRQYYOTSA-N. The full InChI is InChI=1S/C34H49N6O6P/c1-11-17-45-47(39(23(2)3)24(4)5)46-18-13-12-16-38-29-20-30(43-9)32(33(44-10)31(29)25(6)21-34(38,7)8)37-36-28-15-14-27(40(41)42)19-26(28)22-35/h14-15,19-21,23-24H,11-13,16-18H2,1-10H3/b37-36+.

What are the key properties of 2-[[1-[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybutyl]-5,7-dimethoxy-2,2,4-trimethylquinolin-6-yl]diazenyl]-5-nitrobenzonitrile?

2-[[1-[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybutyl]-5,7-dimethoxy-2,2,4-trimethylquinolin-6-yl]diazenyl]-5-nitrobenzonitrile has a molecular weight of 668.78 g/mol, XLogP of 9.47, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybutyl]-5,7-dimethoxy-2,2,4-trimethylquinolin-6-yl]diazenyl]-5-nitrobenzonitrile is sourced from PubChem (CID 122595747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).