N-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide

C48H97NO4 — CID 138239368

IUPACN-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCC
InChIInChI=1S/C48H97NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-47(52)49-45(44-50)48(53)46(51)42-40-38-36-12-10-8-6-4-2/h45-46,48,50-51,53H,3-44H2,1-2H3,(H,49,52)
InChIKeyPTLKGUFBVQTBPP-UHFFFAOYSA-N
MW752.31 g/mol
LogP14.22
Rot. Bonds45

About N-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide

N-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide (PubChem CID 138239368) has the molecular formula C48H97NO4 and a molecular weight of 752.31 g/mol. Its IUPAC name is N-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide.

Molecular Properties

Compound NameN-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide
PubChem CID138239368
Molecular FormulaC48H97NO4
Molecular Weight752.31 g/mol
Exact Mass751.74
IUPAC NameN-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCC
InChIInChI=1S/C48H97NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-47(52)49-45(44-50)48(53)46(51)42-40-38-36-12-10-8-6-4-2/h45-46,48,50-51,53H,3-44H2,1-2H3,(H,49,52)
InChIKeyPTLKGUFBVQTBPP-UHFFFAOYSA-N
XLogP14.22
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.31
LogP ≤ 514.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide
CID 138234481
N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide
CID 138278154
N-(1,3,4-trihydroxytricosan-2-yl)henicosanamide
CID 138160564
N-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide
CID 138140757
N-(1,3,4-trihydroxypentacosan-2-yl)tetracosanamide
CID 138192562
N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide
CID 138120937
N-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide
CID 138126539
N-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide
CID 138280089
N-(1,3,4-trihydroxydocosan-2-yl)tricosanamide
CID 138254129
N-(1,3,4-trihydroxyheptacosan-2-yl)tricosanamide
CID 138236790
N-(1,3,4-trihydroxytetracosan-2-yl)pentatriacontanamide
CID 138121774
N-(1,3,4-trihydroxyoctacosan-2-yl)pentadecanamide
CID 138204379

Frequently Asked Questions

What is the IUPAC name of N-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide?
The IUPAC name of N-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide (CID 138239368) is N-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide.
What is the SMILES notation for N-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide?
The canonical SMILES for N-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCC.
What is the InChIKey of N-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide?
The InChIKey is PTLKGUFBVQTBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H97NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-47(52)49-45(44-50)48(53)46(51)42-40-38-36-12-10-8-6-4-2/h45-46,48,50-51,53H,3-44H2,1-2H3,(H,49,52).
What are the key properties of N-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide?
N-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide has a molecular weight of 752.31 g/mol, XLogP of 14.22, 45 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide is sourced from PubChem (CID 138239368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).