N-(1,3-dihydroxytriacontan-2-yl)-2-hydroxydotetracontanamide

C72H145NO4 — CID 138179664

IUPACN-(1,3-dihydroxytriacontan-2-yl)-2-hydroxydotetracontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C72H145NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-65-67-71(76)72(77)73-69(68-74)70(75)66-64-62-60-58-56-54-52-50-48-46-44-42-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h69-71,74-76H,3-68H2,1-2H3,(H,73,77)
InChIKeyIQESZEWNLJIIQW-UHFFFAOYSA-N
MW1088.95 g/mol
LogP23.58
Rot. Bonds69

About N-(1,3-dihydroxytriacontan-2-yl)-2-hydroxydotetracontanamide

N-(1,3-dihydroxytriacontan-2-yl)-2-hydroxydotetracontanamide (PubChem CID 138179664) has the molecular formula C72H145NO4 and a molecular weight of 1088.95 g/mol. Its IUPAC name is N-(1,3-dihydroxytriacontan-2-yl)-2-hydroxydotetracontanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxytriacontan-2-yl)-2-hydroxydotetracontanamide
PubChem CID138179664
Molecular FormulaC72H145NO4
Molecular Weight1088.95 g/mol
Exact Mass1088.12
IUPAC NameN-(1,3-dihydroxytriacontan-2-yl)-2-hydroxydotetracontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C72H145NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-65-67-71(76)72(77)73-69(68-74)70(75)66-64-62-60-58-56-54-52-50-48-46-44-42-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h69-71,74-76H,3-68H2,1-2H3,(H,73,77)
InChIKeyIQESZEWNLJIIQW-UHFFFAOYSA-N
XLogP23.58
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds69
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.95
LogP ≤ 523.58
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-dihydroxyhexacosan-2-yl)-2-hydroxyicosanamide
CID 138147990

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxytriacontan-2-yl)-2-hydroxydotetracontanamide?
The IUPAC name of N-(1,3-dihydroxytriacontan-2-yl)-2-hydroxydotetracontanamide (CID 138179664) is N-(1,3-dihydroxytriacontan-2-yl)-2-hydroxydotetracontanamide.
What is the SMILES notation for N-(1,3-dihydroxytriacontan-2-yl)-2-hydroxydotetracontanamide?
The canonical SMILES for N-(1,3-dihydroxytriacontan-2-yl)-2-hydroxydotetracontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxytriacontan-2-yl)-2-hydroxydotetracontanamide?
The InChIKey is IQESZEWNLJIIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H145NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-65-67-71(76)72(77)73-69(68-74)70(75)66-64-62-60-58-56-54-52-50-48-46-44-42-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h69-71,74-76H,3-68H2,1-2H3,(H,73,77).
What are the key properties of N-(1,3-dihydroxytriacontan-2-yl)-2-hydroxydotetracontanamide?
N-(1,3-dihydroxytriacontan-2-yl)-2-hydroxydotetracontanamide has a molecular weight of 1088.95 g/mol, XLogP of 23.58, 69 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxytriacontan-2-yl)-2-hydroxydotetracontanamide is sourced from PubChem (CID 138179664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).