2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol

C32H36N6O2S — CID 102049909

IUPAC2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol
SMILESCCN(CCO)c1ccc(/N=N/c2ccc(Sc3ccc(/N=N/c4ccc(N(CC)CCO)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H36N6O2S/c1-3-37(21-23-39)29-13-5-25(6-14-29)33-35-27-9-17-31(18-10-27)41-32-19-11-28(12-20-32)36-34-26-7-15-30(16-8-26)38(4-2)22-24-40/h5-20,39-40H,3-4,21-24H2,1-2H3/b35-33+,36-34+
InChIKeyPRYFQBINHHUKBV-LBYUQGKWSA-N
MW568.75 g/mol
LogP8.31
Rot. Bonds14

About 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol

2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol (PubChem CID 102049909) has the molecular formula C32H36N6O2S and a molecular weight of 568.75 g/mol. Its IUPAC name is 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol.

Molecular Properties

Compound Name2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol
PubChem CID102049909
Molecular FormulaC32H36N6O2S
Molecular Weight568.75 g/mol
Exact Mass568.26
IUPAC Name2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol
SMILESCCN(CCO)c1ccc(/N=N/c2ccc(Sc3ccc(/N=N/c4ccc(N(CC)CCO)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H36N6O2S/c1-3-37(21-23-39)29-13-5-25(6-14-29)33-35-27-9-17-31(18-10-27)41-32-19-11-28(12-20-32)36-34-26-7-15-30(16-8-26)38(4-2)22-24-40/h5-20,39-40H,3-4,21-24H2,1-2H3/b35-33+,36-34+
InChIKeyPRYFQBINHHUKBV-LBYUQGKWSA-N
XLogP8.31
TPSA96.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.75
LogP ≤ 58.31
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[N-ethyl-4-[[4-[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanyl-3,3,4,4-tetrafluorocyclobuten-1-yl]sulfanylphenyl]diazenyl]anilino]ethanol
CID 15507534
2-[N-ethyl-4-[[4-(2-methoxyethoxy)phenyl]diazenyl]anilino]ethanol
CID 21022593
ethyl 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzoate
CID 71344599
2-[N-ethyl-4-[(6-isocyano-3-pyridinyl)diazenyl]anilino]ethanol
CID 58988592
2-[4-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-N-(2-hydroxyethyl)anilino]ethanol
CID 10550517
2-[N-(2-hydroxyethyl)-4-[(4-propan-2-ylphenyl)diazenyl]anilino]ethanol
CID 102397474
[4-[ethyl(2-hydroxyethyl)amino]phenyl]azanium
CID 143733505
N,N-diethyl-4-[[4-(methylideneamino)phenyl]diazenyl]aniline
CID 140607759
(N-ethyl-4-phenyldiazenylanilino)methanol
CID 59882366
1-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]ethanone
CID 134216748
1-(diaminomethylidene)-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]guanidine
CID 168605994
2-(4-amino-N-ethylanilino)ethanol;hydrate
CID 68828787

Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol?
The IUPAC name of 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol (CID 102049909) is 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol.
What is the SMILES notation for 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol?
The canonical SMILES for 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol is CCN(CCO)c1ccc(/N=N/c2ccc(Sc3ccc(/N=N/c4ccc(N(CC)CCO)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol?
The InChIKey is PRYFQBINHHUKBV-LBYUQGKWSA-N. The full InChI is InChI=1S/C32H36N6O2S/c1-3-37(21-23-39)29-13-5-25(6-14-29)33-35-27-9-17-31(18-10-27)41-32-19-11-28(12-20-32)36-34-26-7-15-30(16-8-26)38(4-2)22-24-40/h5-20,39-40H,3-4,21-24H2,1-2H3/b35-33+,36-34+.
What are the key properties of 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol?
2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol has a molecular weight of 568.75 g/mol, XLogP of 8.31, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol is sourced from PubChem (CID 102049909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).