2-[5-[[4-[heptyl(octyl)amino]-2-methylphenyl]diazenyl]-4-(2-hydroxyethoxy)-2-[(4-nitrosophenyl)diazenyl]phenoxy]ethanol

C38H54N6O5 — CID 123571359

IUPAC2-[5-[[4-[heptyl(octyl)amino]-2-methylphenyl]diazenyl]-4-(2-hydroxyethoxy)-2-[(4-nitrosophenyl)diazenyl]phenoxy]ethanol
SMILESCCCCCCCCN(CCCCCCC)c1ccc(/N=N/c2cc(OCCO)c(/N=N/c3ccc(N=O)cc3)cc2OCCO)c(C)c1
InChIInChI=1S/C38H54N6O5/c1-4-6-8-10-12-14-22-44(21-13-11-9-7-5-2)33-19-20-34(30(3)27-33)40-42-36-29-37(48-25-23-45)35(28-38(36)49-26-24-46)41-39-31-15-17-32(43-47)18-16-31/h15-20,27-29,45-46H,4-14,21-26H2,1-3H3/b41-39+,42-40+
InChIKeyWZNMWXVHBLJBHN-LMXNTIJMSA-N
MW674.89 g/mol
LogP11.10
Rot. Bonds25

About 2-[5-[[4-[heptyl(octyl)amino]-2-methylphenyl]diazenyl]-4-(2-hydroxyethoxy)-2-[(4-nitrosophenyl)diazenyl]phenoxy]ethanol

2-[5-[[4-[heptyl(octyl)amino]-2-methylphenyl]diazenyl]-4-(2-hydroxyethoxy)-2-[(4-nitrosophenyl)diazenyl]phenoxy]ethanol (PubChem CID 123571359) has the molecular formula C38H54N6O5 and a molecular weight of 674.89 g/mol. Its IUPAC name is 2-[5-[[4-[heptyl(octyl)amino]-2-methylphenyl]diazenyl]-4-(2-hydroxyethoxy)-2-[(4-nitrosophenyl)diazenyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[5-[[4-[heptyl(octyl)amino]-2-methylphenyl]diazenyl]-4-(2-hydroxyethoxy)-2-[(4-nitrosophenyl)diazenyl]phenoxy]ethanol
PubChem CID123571359
Molecular FormulaC38H54N6O5
Molecular Weight674.89 g/mol
Exact Mass674.42
IUPAC Name2-[5-[[4-[heptyl(octyl)amino]-2-methylphenyl]diazenyl]-4-(2-hydroxyethoxy)-2-[(4-nitrosophenyl)diazenyl]phenoxy]ethanol
SMILESCCCCCCCCN(CCCCCCC)c1ccc(/N=N/c2cc(OCCO)c(/N=N/c3ccc(N=O)cc3)cc2OCCO)c(C)c1
InChIInChI=1S/C38H54N6O5/c1-4-6-8-10-12-14-22-44(21-13-11-9-7-5-2)33-19-20-34(30(3)27-33)40-42-36-29-37(48-25-23-45)35(28-38(36)49-26-24-46)41-39-31-15-17-32(43-47)18-16-31/h15-20,27-29,45-46H,4-14,21-26H2,1-3H3/b41-39+,42-40+
InChIKeyWZNMWXVHBLJBHN-LMXNTIJMSA-N
XLogP11.10
TPSA141.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 511.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

Analyze 2-[5-[[4-[heptyl(octyl)amino]-2-methylphenyl]diazenyl]-4-(2-hydroxyethoxy)-2-[(4-nitrosophenyl)diazenyl]phenoxy]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate
CID 131741528
N-dodecyl-3-methyl-4-[[5-methyl-4-[(4-methylphenyl)diazenyl]-2-(3,5,5-trimethylhexoxy)phenyl]diazenyl]-N-(3,5,5-trimethylhexyl)aniline
CID 118565779
2-[N-decyl-4-[(2-methoxy-5-methyl-4-phenyldiazenylphenyl)diazenyl]anilino]ethanol
CID 135225069
2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol
CID 165108289
5-[[4-[hexyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile
CID 147985048
2-[N-butyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanol;ethane
CID 145172306
2-[N-dodecyl-4-[[2-methoxy-5-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2,2-dimethylpropanoate
CID 135225068
2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 13007468
4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline
CID 169054222
2-[4-[(2-dodecylphenyl)diazenyl]-N-ethyl-3-methylanilino]ethanol
CID 18326918
2-[N-(2-hydroxyethyl)-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethanol
CID 71387840
4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N,N-dipropylaniline;2-[4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-propylanilino]ethanol
CID 158902858

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[heptyl(octyl)amino]-2-methylphenyl]diazenyl]-4-(2-hydroxyethoxy)-2-[(4-nitrosophenyl)diazenyl]phenoxy]ethanol?
The IUPAC name of 2-[5-[[4-[heptyl(octyl)amino]-2-methylphenyl]diazenyl]-4-(2-hydroxyethoxy)-2-[(4-nitrosophenyl)diazenyl]phenoxy]ethanol (CID 123571359) is 2-[5-[[4-[heptyl(octyl)amino]-2-methylphenyl]diazenyl]-4-(2-hydroxyethoxy)-2-[(4-nitrosophenyl)diazenyl]phenoxy]ethanol.
What is the SMILES notation for 2-[5-[[4-[heptyl(octyl)amino]-2-methylphenyl]diazenyl]-4-(2-hydroxyethoxy)-2-[(4-nitrosophenyl)diazenyl]phenoxy]ethanol?
The canonical SMILES for 2-[5-[[4-[heptyl(octyl)amino]-2-methylphenyl]diazenyl]-4-(2-hydroxyethoxy)-2-[(4-nitrosophenyl)diazenyl]phenoxy]ethanol is CCCCCCCCN(CCCCCCC)c1ccc(/N=N/c2cc(OCCO)c(/N=N/c3ccc(N=O)cc3)cc2OCCO)c(C)c1.
What is the InChIKey of 2-[5-[[4-[heptyl(octyl)amino]-2-methylphenyl]diazenyl]-4-(2-hydroxyethoxy)-2-[(4-nitrosophenyl)diazenyl]phenoxy]ethanol?
The InChIKey is WZNMWXVHBLJBHN-LMXNTIJMSA-N. The full InChI is InChI=1S/C38H54N6O5/c1-4-6-8-10-12-14-22-44(21-13-11-9-7-5-2)33-19-20-34(30(3)27-33)40-42-36-29-37(48-25-23-45)35(28-38(36)49-26-24-46)41-39-31-15-17-32(43-47)18-16-31/h15-20,27-29,45-46H,4-14,21-26H2,1-3H3/b41-39+,42-40+.
What are the key properties of 2-[5-[[4-[heptyl(octyl)amino]-2-methylphenyl]diazenyl]-4-(2-hydroxyethoxy)-2-[(4-nitrosophenyl)diazenyl]phenoxy]ethanol?
2-[5-[[4-[heptyl(octyl)amino]-2-methylphenyl]diazenyl]-4-(2-hydroxyethoxy)-2-[(4-nitrosophenyl)diazenyl]phenoxy]ethanol has a molecular weight of 674.89 g/mol, XLogP of 11.10, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[heptyl(octyl)amino]-2-methylphenyl]diazenyl]-4-(2-hydroxyethoxy)-2-[(4-nitrosophenyl)diazenyl]phenoxy]ethanol is sourced from PubChem (CID 123571359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).