N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tetracosanamide

C41H83NO3 — CID 71581219

IUPACN-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C41H83NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30-33-36-41(45)42-39(37-43)40(44)35-32-29-26-23-21-22-25-28-31-34-38(2)3/h38-40,43-44H,4-37H2,1-3H3,(H,42,45)/t39-,40+/m0/s1
InChIKeyTZRLBSGCMKSBDU-IOLBBIBUSA-N
MW638.12 g/mol
LogP12.37
Rot. Bonds37

About N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tetracosanamide

N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tetracosanamide (PubChem CID 71581219) has the molecular formula C41H83NO3 and a molecular weight of 638.12 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tetracosanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tetracosanamide
PubChem CID71581219
Molecular FormulaC41H83NO3
Molecular Weight638.12 g/mol
Exact Mass637.64
IUPAC NameN-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C41H83NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30-33-36-41(45)42-39(37-43)40(44)35-32-29-26-23-21-22-25-28-31-34-38(2)3/h38-40,43-44H,4-37H2,1-3H3,(H,42,45)/t39-,40+/m0/s1
InChIKeyTZRLBSGCMKSBDU-IOLBBIBUSA-N
XLogP12.37
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.12
LogP ≤ 512.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tetracosanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tetracosanamide (CID 71581219) is N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tetracosanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tetracosanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tetracosanamide is CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tetracosanamide?
The InChIKey is TZRLBSGCMKSBDU-IOLBBIBUSA-N. The full InChI is InChI=1S/C41H83NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30-33-36-41(45)42-39(37-43)40(44)35-32-29-26-23-21-22-25-28-31-34-38(2)3/h38-40,43-44H,4-37H2,1-3H3,(H,42,45)/t39-,40+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tetracosanamide?
N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tetracosanamide has a molecular weight of 638.12 g/mol, XLogP of 12.37, 37 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tetracosanamide is sourced from PubChem (CID 71581219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).