5-nonadecoxy-2-(octadecyliminomethyl)phenol

C44H81NO2 — CID 136694995

IUPAC5-nonadecoxy-2-(octadecyliminomethyl)phenol
SMILESCCCCCCCCCCCCCCCCCCCOc1ccc(/C=N/CCCCCCCCCCCCCCCCCC)c(O)c1
InChIInChI=1S/C44H81NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-47-43-37-36-42(44(46)40-43)41-45-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,40-41,46H,3-35,38-39H2,1-2H3/b45-41+
InChIKeyIAIQTLVDAVZUKS-LYMKOHMFSA-N
MW656.14 g/mol
LogP15.10
Rot. Bonds37

About 5-nonadecoxy-2-(octadecyliminomethyl)phenol

5-nonadecoxy-2-(octadecyliminomethyl)phenol (PubChem CID 136694995) has the molecular formula C44H81NO2 and a molecular weight of 656.14 g/mol. Its IUPAC name is 5-nonadecoxy-2-(octadecyliminomethyl)phenol.

Molecular Properties

Compound Name5-nonadecoxy-2-(octadecyliminomethyl)phenol
PubChem CID136694995
Molecular FormulaC44H81NO2
Molecular Weight656.14 g/mol
Exact Mass655.63
IUPAC Name5-nonadecoxy-2-(octadecyliminomethyl)phenol
SMILESCCCCCCCCCCCCCCCCCCCOc1ccc(/C=N/CCCCCCCCCCCCCCCCCC)c(O)c1
InChIInChI=1S/C44H81NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-47-43-37-36-42(44(46)40-43)41-45-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,40-41,46H,3-35,38-39H2,1-2H3/b45-41+
InChIKeyIAIQTLVDAVZUKS-LYMKOHMFSA-N
XLogP15.10
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.14
LogP ≤ 515.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[10-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]decyliminomethyl]-5-octadecoxyphenol
CID 136826625
5-hexoxy-2-(hexyliminomethyl)phenol
CID 136673235
2-(octadecyliminomethyl)-5-undecoxyphenol
CID 136694989
5-dodecoxy-2-(3-hydroxypropyliminomethyl)phenol
CID 136701680
5-hexoxy-2-(3-hydroxypropyliminomethyl)phenol
CID 136798789
5-hexadecoxy-2-(2-hydroxyethyliminomethyl)phenol
CID 136863779
2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol
CID 136857743
4-[4-[10-[4-(decyliminomethyl)-3-hydroxyphenoxy]decoxy]phenyl]benzonitrile
CID 136746193
5-hexoxy-2-[(Z)-[(Z)-(4-hexoxy-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 136897173
5-hexoxy-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenol
CID 136808055
5-dodecoxy-2-(2-phenylethyliminomethyl)phenol
CID 139071672
[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate
CID 136721038

Frequently Asked Questions

What is the IUPAC name of 5-nonadecoxy-2-(octadecyliminomethyl)phenol?
The IUPAC name of 5-nonadecoxy-2-(octadecyliminomethyl)phenol (CID 136694995) is 5-nonadecoxy-2-(octadecyliminomethyl)phenol.
What is the SMILES notation for 5-nonadecoxy-2-(octadecyliminomethyl)phenol?
The canonical SMILES for 5-nonadecoxy-2-(octadecyliminomethyl)phenol is CCCCCCCCCCCCCCCCCCCOc1ccc(/C=N/CCCCCCCCCCCCCCCCCC)c(O)c1.
What is the InChIKey of 5-nonadecoxy-2-(octadecyliminomethyl)phenol?
The InChIKey is IAIQTLVDAVZUKS-LYMKOHMFSA-N. The full InChI is InChI=1S/C44H81NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-47-43-37-36-42(44(46)40-43)41-45-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,40-41,46H,3-35,38-39H2,1-2H3/b45-41+.
What are the key properties of 5-nonadecoxy-2-(octadecyliminomethyl)phenol?
5-nonadecoxy-2-(octadecyliminomethyl)phenol has a molecular weight of 656.14 g/mol, XLogP of 15.10, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nonadecoxy-2-(octadecyliminomethyl)phenol is sourced from PubChem (CID 136694995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).