2-[N-butyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanol;ethane

C29H38N6O4 — CID 145172306

IUPAC2-[N-butyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanol;ethane
SMILESCC.CCCCN(CCO)c1ccc(/N=N/c2cc(C)c(/N=N/c3ccc(C)cc3[N+](=O)[O-])cc2OC)cc1
InChIInChI=1S/C27H32N6O4.C2H6/c1-5-6-13-32(14-15-34)22-10-8-21(9-11-22)28-31-25-17-20(3)24(18-27(25)37-4)30-29-23-12-7-19(2)16-26(23)33(35)36;1-2/h7-12,16-18,34H,5-6,13-15H2,1-4H3;1-2H3/b30-29+,31-28+;
InChIKeyXVWCCKIXXQCGEN-GSRGAECLSA-N
MW534.66 g/mol
LogP8.68
Rot. Bonds12

About 2-[N-butyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanol;ethane

2-[N-butyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanol;ethane (PubChem CID 145172306) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[N-butyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanol;ethane.

Molecular Properties

Compound Name2-[N-butyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanol;ethane
PubChem CID145172306
Molecular FormulaC29H38N6O4
Molecular Weight534.66 g/mol
Exact Mass534.30
IUPAC Name2-[N-butyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanol;ethane
SMILESCC.CCCCN(CCO)c1ccc(/N=N/c2cc(C)c(/N=N/c3ccc(C)cc3[N+](=O)[O-])cc2OC)cc1
InChIInChI=1S/C27H32N6O4.C2H6/c1-5-6-13-32(14-15-34)22-10-8-21(9-11-22)28-31-25-17-20(3)24(18-27(25)37-4)30-29-23-12-7-19(2)16-26(23)33(35)36;1-2/h7-12,16-18,34H,5-6,13-15H2,1-4H3;1-2H3/b30-29+,31-28+;
InChIKeyXVWCCKIXXQCGEN-GSRGAECLSA-N
XLogP8.68
TPSA125.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 58.68
H-Bond Donors ≤ 51
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-butyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanol;ethane?
The IUPAC name of 2-[N-butyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanol;ethane (CID 145172306) is 2-[N-butyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanol;ethane.
What is the SMILES notation for 2-[N-butyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanol;ethane?
The canonical SMILES for 2-[N-butyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanol;ethane is CC.CCCCN(CCO)c1ccc(/N=N/c2cc(C)c(/N=N/c3ccc(C)cc3[N+](=O)[O-])cc2OC)cc1.
What is the InChIKey of 2-[N-butyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanol;ethane?
The InChIKey is XVWCCKIXXQCGEN-GSRGAECLSA-N. The full InChI is InChI=1S/C27H32N6O4.C2H6/c1-5-6-13-32(14-15-34)22-10-8-21(9-11-22)28-31-25-17-20(3)24(18-27(25)37-4)30-29-23-12-7-19(2)16-26(23)33(35)36;1-2/h7-12,16-18,34H,5-6,13-15H2,1-4H3;1-2H3/b30-29+,31-28+;.
What are the key properties of 2-[N-butyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanol;ethane?
2-[N-butyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanol;ethane has a molecular weight of 534.66 g/mol, XLogP of 8.68, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-butyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanol;ethane is sourced from PubChem (CID 145172306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).