N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide

C36H73NO4 — CID 138278154

IUPACN-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCC
InChIInChI=1S/C36H73NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-12-10-8-6-4-2/h33-34,36,38-39,41H,3-32H2,1-2H3,(H,37,40)
InChIKeyVDGRIHLIUCYHHO-UHFFFAOYSA-N
MW583.98 g/mol
LogP9.54
Rot. Bonds33

About N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide

N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide (PubChem CID 138278154) has the molecular formula C36H73NO4 and a molecular weight of 583.98 g/mol. Its IUPAC name is N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide.

Molecular Properties

Compound NameN-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide
PubChem CID138278154
Molecular FormulaC36H73NO4
Molecular Weight583.98 g/mol
Exact Mass583.55
IUPAC NameN-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCC
InChIInChI=1S/C36H73NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-12-10-8-6-4-2/h33-34,36,38-39,41H,3-32H2,1-2H3,(H,37,40)
InChIKeyVDGRIHLIUCYHHO-UHFFFAOYSA-N
XLogP9.54
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.98
LogP ≤ 59.54
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-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-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-trihydroxypentadecan-2-yl)henicosanamide?
The IUPAC name of N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide (CID 138278154) is N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide.
What is the SMILES notation for N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide?
The canonical SMILES for N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide is CCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCC.
What is the InChIKey of N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide?
The InChIKey is VDGRIHLIUCYHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-12-10-8-6-4-2/h33-34,36,38-39,41H,3-32H2,1-2H3,(H,37,40).
What are the key properties of N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide?
N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide has a molecular weight of 583.98 g/mol, XLogP of 9.54, 33 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide is sourced from PubChem (CID 138278154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).