6-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]hexyl 2-(trimethylazaniumyl)ethyl phosphate

C24H36N5O6P — CID 177459258

IUPAC6-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]hexyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCN(CCCCCCOP(=O)([O-])OCC[N+](C)(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H36N5O6P/c1-27(17-7-5-6-8-19-34-36(32,33)35-20-18-29(2,3)4)23-13-9-21(10-14-23)25-26-22-11-15-24(16-12-22)28(30)31/h9-16H,5-8,17-20H2,1-4H3/b26-25+
InChIKeyAUGCUZPUPOCDAL-OCEACIFDSA-N
MW521.56 g/mol
LogP5.21
Rot. Bonds16

About 6-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]hexyl 2-(trimethylazaniumyl)ethyl phosphate

6-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]hexyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 177459258) has the molecular formula C24H36N5O6P and a molecular weight of 521.56 g/mol. Its IUPAC name is 6-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]hexyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name6-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]hexyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID177459258
Molecular FormulaC24H36N5O6P
Molecular Weight521.56 g/mol
Exact Mass521.24
IUPAC Name6-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]hexyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCN(CCCCCCOP(=O)([O-])OCC[N+](C)(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H36N5O6P/c1-27(17-7-5-6-8-19-34-36(32,33)35-20-18-29(2,3)4)23-13-9-21(10-14-23)25-26-22-11-15-24(16-12-22)28(30)31/h9-16H,5-8,17-20H2,1-4H3/b26-25+
InChIKeyAUGCUZPUPOCDAL-OCEACIFDSA-N
XLogP5.21
TPSA129.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]hexyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 6-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]hexyl 2-(trimethylazaniumyl)ethyl phosphate (CID 177459258) is 6-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]hexyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 6-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]hexyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 6-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]hexyl 2-(trimethylazaniumyl)ethyl phosphate is CN(CCCCCCOP(=O)([O-])OCC[N+](C)(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 6-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]hexyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is AUGCUZPUPOCDAL-OCEACIFDSA-N. The full InChI is InChI=1S/C24H36N5O6P/c1-27(17-7-5-6-8-19-34-36(32,33)35-20-18-29(2,3)4)23-13-9-21(10-14-23)25-26-22-11-15-24(16-12-22)28(30)31/h9-16H,5-8,17-20H2,1-4H3/b26-25+.
What are the key properties of 6-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]hexyl 2-(trimethylazaniumyl)ethyl phosphate?
6-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]hexyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 521.56 g/mol, XLogP of 5.21, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]hexyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 177459258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).