2-[3-[3-[[2-hydroxy-5-[(4-tetradecylphenyl)diazenyl]phenyl]methylideneamino]propyl-methylamino]propyliminomethyl]-4-[(4-tetradecylphenyl)diazenyl]phenol

C61H91N7O2 — CID 136916194

IUPAC2-[3-[3-[[2-hydroxy-5-[(4-tetradecylphenyl)diazenyl]phenyl]methylideneamino]propyl-methylamino]propyliminomethyl]-4-[(4-tetradecylphenyl)diazenyl]phenol
SMILESCCCCCCCCCCCCCCc1ccc(/N=N/c2ccc(O)c(/C=N/CCCN(C)CCC/N=C/c3cc(/N=N/c4ccc(CCCCCCCCCCCCCC)cc4)ccc3O)c2)cc1
InChIInChI=1S/C61H91N7O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-52-32-36-56(37-33-52)64-66-58-40-42-60(69)54(48-58)50-62-44-28-46-68(3)47-29-45-63-51-55-49-59(41-43-61(55)70)67-65-57-38-34-53(35-39-57)31-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-43,48-51,69-70H,4-31,44-47H2,1-3H3/b62-50+,63-51+,66-64+,67-65+
InChIKeyBPKWVRMWUYRMRC-TUMOCWMNSA-N
MW954.45 g/mol
LogP18.67
Rot. Bonds40

About 2-[3-[3-[[2-hydroxy-5-[(4-tetradecylphenyl)diazenyl]phenyl]methylideneamino]propyl-methylamino]propyliminomethyl]-4-[(4-tetradecylphenyl)diazenyl]phenol

2-[3-[3-[[2-hydroxy-5-[(4-tetradecylphenyl)diazenyl]phenyl]methylideneamino]propyl-methylamino]propyliminomethyl]-4-[(4-tetradecylphenyl)diazenyl]phenol (PubChem CID 136916194) has the molecular formula C61H91N7O2 and a molecular weight of 954.45 g/mol. Its IUPAC name is 2-[3-[3-[[2-hydroxy-5-[(4-tetradecylphenyl)diazenyl]phenyl]methylideneamino]propyl-methylamino]propyliminomethyl]-4-[(4-tetradecylphenyl)diazenyl]phenol.

Molecular Properties

Compound Name2-[3-[3-[[2-hydroxy-5-[(4-tetradecylphenyl)diazenyl]phenyl]methylideneamino]propyl-methylamino]propyliminomethyl]-4-[(4-tetradecylphenyl)diazenyl]phenol
PubChem CID136916194
Molecular FormulaC61H91N7O2
Molecular Weight954.45 g/mol
Exact Mass953.72
IUPAC Name2-[3-[3-[[2-hydroxy-5-[(4-tetradecylphenyl)diazenyl]phenyl]methylideneamino]propyl-methylamino]propyliminomethyl]-4-[(4-tetradecylphenyl)diazenyl]phenol
SMILESCCCCCCCCCCCCCCc1ccc(/N=N/c2ccc(O)c(/C=N/CCCN(C)CCC/N=C/c3cc(/N=N/c4ccc(CCCCCCCCCCCCCC)cc4)ccc3O)c2)cc1
InChIInChI=1S/C61H91N7O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-52-32-36-56(37-33-52)64-66-58-40-42-60(69)54(48-58)50-62-44-28-46-68(3)47-29-45-63-51-55-49-59(41-43-61(55)70)67-65-57-38-34-53(35-39-57)31-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-43,48-51,69-70H,4-31,44-47H2,1-3H3/b62-50+,63-51+,66-64+,67-65+
InChIKeyBPKWVRMWUYRMRC-TUMOCWMNSA-N
XLogP18.67
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.45
LogP ≤ 518.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol
CID 136883501
2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol
CID 136835691
ethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate
CID 136745238
4-[(4-dodecoxyphenyl)diazenyl]-2-(2-hydroxyethyliminomethyl)phenol
CID 136671644
4-dodecyl-2-[(E)-hydroxyiminomethyl]phenol
CID 135441937
2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]ethanesulfonic acid
CID 136835607
bis(4-decylphenyl)diazene
CID 71359462
4-[(4-dodecylphenyl)diazenyl]phenol
CID 135625479
5,11,17,23-tetrakis[(4-octylphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 136679492
4-decyl-2-[(4-methylphenyl)diazenyl]phenol
CID 4606730
2-[[(1S,2R)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-octylphenol
CID 140600781
4-decyl-2-[[(1S)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 140600939

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[2-hydroxy-5-[(4-tetradecylphenyl)diazenyl]phenyl]methylideneamino]propyl-methylamino]propyliminomethyl]-4-[(4-tetradecylphenyl)diazenyl]phenol?
The IUPAC name of 2-[3-[3-[[2-hydroxy-5-[(4-tetradecylphenyl)diazenyl]phenyl]methylideneamino]propyl-methylamino]propyliminomethyl]-4-[(4-tetradecylphenyl)diazenyl]phenol (CID 136916194) is 2-[3-[3-[[2-hydroxy-5-[(4-tetradecylphenyl)diazenyl]phenyl]methylideneamino]propyl-methylamino]propyliminomethyl]-4-[(4-tetradecylphenyl)diazenyl]phenol.
What is the SMILES notation for 2-[3-[3-[[2-hydroxy-5-[(4-tetradecylphenyl)diazenyl]phenyl]methylideneamino]propyl-methylamino]propyliminomethyl]-4-[(4-tetradecylphenyl)diazenyl]phenol?
The canonical SMILES for 2-[3-[3-[[2-hydroxy-5-[(4-tetradecylphenyl)diazenyl]phenyl]methylideneamino]propyl-methylamino]propyliminomethyl]-4-[(4-tetradecylphenyl)diazenyl]phenol is CCCCCCCCCCCCCCc1ccc(/N=N/c2ccc(O)c(/C=N/CCCN(C)CCC/N=C/c3cc(/N=N/c4ccc(CCCCCCCCCCCCCC)cc4)ccc3O)c2)cc1.
What is the InChIKey of 2-[3-[3-[[2-hydroxy-5-[(4-tetradecylphenyl)diazenyl]phenyl]methylideneamino]propyl-methylamino]propyliminomethyl]-4-[(4-tetradecylphenyl)diazenyl]phenol?
The InChIKey is BPKWVRMWUYRMRC-TUMOCWMNSA-N. The full InChI is InChI=1S/C61H91N7O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-52-32-36-56(37-33-52)64-66-58-40-42-60(69)54(48-58)50-62-44-28-46-68(3)47-29-45-63-51-55-49-59(41-43-61(55)70)67-65-57-38-34-53(35-39-57)31-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-43,48-51,69-70H,4-31,44-47H2,1-3H3/b62-50+,63-51+,66-64+,67-65+.
What are the key properties of 2-[3-[3-[[2-hydroxy-5-[(4-tetradecylphenyl)diazenyl]phenyl]methylideneamino]propyl-methylamino]propyliminomethyl]-4-[(4-tetradecylphenyl)diazenyl]phenol?
2-[3-[3-[[2-hydroxy-5-[(4-tetradecylphenyl)diazenyl]phenyl]methylideneamino]propyl-methylamino]propyliminomethyl]-4-[(4-tetradecylphenyl)diazenyl]phenol has a molecular weight of 954.45 g/mol, XLogP of 18.67, 40 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[2-hydroxy-5-[(4-tetradecylphenyl)diazenyl]phenyl]methylideneamino]propyl-methylamino]propyliminomethyl]-4-[(4-tetradecylphenyl)diazenyl]phenol is sourced from PubChem (CID 136916194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).