N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide

C49H99NO4 — CID 138120937

IUPACN-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCC
InChIInChI=1S/C49H99NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-48(53)50-46(45-51)49(54)47(52)43-41-39-37-35-14-12-10-8-6-4-2/h46-47,49,51-52,54H,3-45H2,1-2H3,(H,50,53)
InChIKeyAQAPJQBVIJKEOD-UHFFFAOYSA-N
MW766.33 g/mol
LogP14.61
Rot. Bonds46

About N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide

N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide (PubChem CID 138120937) has the molecular formula C49H99NO4 and a molecular weight of 766.33 g/mol. Its IUPAC name is N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide.

Molecular Properties

Compound NameN-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide
PubChem CID138120937
Molecular FormulaC49H99NO4
Molecular Weight766.33 g/mol
Exact Mass765.76
IUPAC NameN-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCC
InChIInChI=1S/C49H99NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-48(53)50-46(45-51)49(54)47(52)43-41-39-37-35-14-12-10-8-6-4-2/h46-47,49,51-52,54H,3-45H2,1-2H3,(H,50,53)
InChIKeyAQAPJQBVIJKEOD-UHFFFAOYSA-N
XLogP14.61
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.33
LogP ≤ 514.61
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-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-trihydroxytetradecan-2-yl)tetratriacontanamide
CID 138239368
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-trihydroxyhexadecan-2-yl)tritriacontanamide?
The IUPAC name of N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide (CID 138120937) is N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide.
What is the SMILES notation for N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide?
The canonical SMILES for N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCC.
What is the InChIKey of N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide?
The InChIKey is AQAPJQBVIJKEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H99NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-48(53)50-46(45-51)49(54)47(52)43-41-39-37-35-14-12-10-8-6-4-2/h46-47,49,51-52,54H,3-45H2,1-2H3,(H,50,53).
What are the key properties of N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide?
N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide has a molecular weight of 766.33 g/mol, XLogP of 14.61, 46 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide is sourced from PubChem (CID 138120937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).