N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyhentriacontanamide

C46H93NO4 — CID 138201016

IUPACN-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyhentriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCC
InChIInChI=1S/C46H93NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-45(50)46(51)47-43(42-48)44(49)40-38-36-34-32-14-12-10-8-6-4-2/h43-45,48-50H,3-42H2,1-2H3,(H,47,51)
InChIKeyLENLWUCLRQSYCI-UHFFFAOYSA-N
MW724.25 g/mol
LogP13.44
Rot. Bonds43

About N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyhentriacontanamide

N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyhentriacontanamide (PubChem CID 138201016) has the molecular formula C46H93NO4 and a molecular weight of 724.25 g/mol. Its IUPAC name is N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyhentriacontanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyhentriacontanamide
PubChem CID138201016
Molecular FormulaC46H93NO4
Molecular Weight724.25 g/mol
Exact Mass723.71
IUPAC NameN-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyhentriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCC
InChIInChI=1S/C46H93NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-45(50)46(51)47-43(42-48)44(49)40-38-36-34-32-14-12-10-8-6-4-2/h43-45,48-50H,3-42H2,1-2H3,(H,47,51)
InChIKeyLENLWUCLRQSYCI-UHFFFAOYSA-N
XLogP13.44
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.25
LogP ≤ 513.44
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-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide
CID 138190449
N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxynonadecanamide
CID 138124268
N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide
CID 138236672
N-(1,3-dihydroxypentacosan-2-yl)-2-hydroxynonadecanamide
CID 138295234
N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxytetradecanamide
CID 138167755
N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyheptacosanamide
CID 138189483
N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide
CID 138251603
N-(1,3-dihydroxyhexacosan-2-yl)-2-hydroxynonacosanamide
CID 138191913
N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide
CID 138238433
N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxydocosanamide
CID 138312003
N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxynonacosanamide
CID 138246713
N-(1,3-dihydroxytriacontan-2-yl)-2-hydroxydotetracontanamide
CID 138179664

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyhentriacontanamide?
The IUPAC name of N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyhentriacontanamide (CID 138201016) is N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyhentriacontanamide.
What is the SMILES notation for N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyhentriacontanamide?
The canonical SMILES for N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyhentriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyhentriacontanamide?
The InChIKey is LENLWUCLRQSYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H93NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-45(50)46(51)47-43(42-48)44(49)40-38-36-34-32-14-12-10-8-6-4-2/h43-45,48-50H,3-42H2,1-2H3,(H,47,51).
What are the key properties of N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyhentriacontanamide?
N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyhentriacontanamide has a molecular weight of 724.25 g/mol, XLogP of 13.44, 43 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyhentriacontanamide is sourced from PubChem (CID 138201016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).