2-amino-4-octadecylphenol;4-hydroxybenzoic acid;methane

C32H53NO4 — CID 70372550

IUPAC2-amino-4-octadecylphenol;4-hydroxybenzoic acid;methane
SMILESC.CCCCCCCCCCCCCCCCCCc1ccc(O)c(N)c1.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C24H43NO.C7H6O3.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-24(26)23(25)21-22;8-6-3-1-5(2-4-6)7(9)10;/h19-21,26H,2-18,25H2,1H3;1-4,8H,(H,9,10);1H4
InChIKeyKQBZOPMPIONXDZ-UHFFFAOYSA-N
MW515.78 g/mol
LogP9.50
Rot. Bonds18

About 2-amino-4-octadecylphenol;4-hydroxybenzoic acid;methane

2-amino-4-octadecylphenol;4-hydroxybenzoic acid;methane (PubChem CID 70372550) has the molecular formula C32H53NO4 and a molecular weight of 515.78 g/mol. Its IUPAC name is 2-amino-4-octadecylphenol;4-hydroxybenzoic acid;methane.

Molecular Properties

Compound Name2-amino-4-octadecylphenol;4-hydroxybenzoic acid;methane
PubChem CID70372550
Molecular FormulaC32H53NO4
Molecular Weight515.78 g/mol
Exact Mass515.40
IUPAC Name2-amino-4-octadecylphenol;4-hydroxybenzoic acid;methane
SMILESC.CCCCCCCCCCCCCCCCCCc1ccc(O)c(N)c1.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C24H43NO.C7H6O3.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-24(26)23(25)21-22;8-6-3-1-5(2-4-6)7(9)10;/h19-21,26H,2-18,25H2,1H3;1-4,8H,(H,9,10);1H4
InChIKeyKQBZOPMPIONXDZ-UHFFFAOYSA-N
XLogP9.50
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.78
LogP ≤ 59.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-4-octadecylphenol;4-hydroxybenzoic acid;methane 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

hexadecane;4-hydroxybenzoic acid
CID 66671223
4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol
CID 70601165
4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid
CID 67864428
4-(4-dodecylphenyl)benzoic acid
CID 3092136
1-(4-hydroxyphenyl)ethanone;4-pentylphenol
CID 70426923
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
2-amino-4-(4-pentylphenyl)sulfinylphenol
CID 70533093
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-octadecylphenol;4-hydroxybenzoic acid;methane?
The IUPAC name of 2-amino-4-octadecylphenol;4-hydroxybenzoic acid;methane (CID 70372550) is 2-amino-4-octadecylphenol;4-hydroxybenzoic acid;methane.
What is the SMILES notation for 2-amino-4-octadecylphenol;4-hydroxybenzoic acid;methane?
The canonical SMILES for 2-amino-4-octadecylphenol;4-hydroxybenzoic acid;methane is C.CCCCCCCCCCCCCCCCCCc1ccc(O)c(N)c1.O=C(O)c1ccc(O)cc1.
What is the InChIKey of 2-amino-4-octadecylphenol;4-hydroxybenzoic acid;methane?
The InChIKey is KQBZOPMPIONXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO.C7H6O3.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-24(26)23(25)21-22;8-6-3-1-5(2-4-6)7(9)10;/h19-21,26H,2-18,25H2,1H3;1-4,8H,(H,9,10);1H4.
What are the key properties of 2-amino-4-octadecylphenol;4-hydroxybenzoic acid;methane?
2-amino-4-octadecylphenol;4-hydroxybenzoic acid;methane has a molecular weight of 515.78 g/mol, XLogP of 9.50, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-octadecylphenol;4-hydroxybenzoic acid;methane is sourced from PubChem (CID 70372550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).