N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxyhexatriacontanamide

C63H127NO4 — CID 138141130

IUPACN-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxyhexatriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H127NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-60(66)58-63(68)64-61(59-65)62(67)57-55-53-51-49-47-45-43-41-39-37-26-24-22-20-18-16-14-12-10-8-6-4-2/h60-62,65-67H,3-59H2,1-2H3,(H,64,68)
InChIKeyDAPAIHGBHMPFOD-UHFFFAOYSA-N
MW962.71 g/mol
LogP20.07
Rot. Bonds60

About N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxyhexatriacontanamide

N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxyhexatriacontanamide (PubChem CID 138141130) has the molecular formula C63H127NO4 and a molecular weight of 962.71 g/mol. Its IUPAC name is N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxyhexatriacontanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxyhexatriacontanamide
PubChem CID138141130
Molecular FormulaC63H127NO4
Molecular Weight962.71 g/mol
Exact Mass961.98
IUPAC NameN-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxyhexatriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H127NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-60(66)58-63(68)64-61(59-65)62(67)57-55-53-51-49-47-45-43-41-39-37-26-24-22-20-18-16-14-12-10-8-6-4-2/h60-62,65-67H,3-59H2,1-2H3,(H,64,68)
InChIKeyDAPAIHGBHMPFOD-UHFFFAOYSA-N
XLogP20.07
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds60
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.71
LogP ≤ 520.07
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-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-3-hydroxydecanamide
CID 22974276
N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytetratriacontanamide
CID 138172500
N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxytriacontanamide
CID 138131221
N-(1,3-dihydroxyicosan-2-yl)-3-hydroxydodecanamide
CID 138132813
N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxydocosanamide
CID 138280375
N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide
CID 138122389
N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxyoctacosanamide
CID 138245888
N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxytetradecanamide
CID 138273723
N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytriacontanamide
CID 138303434
N-(1,3-dihydroxyhenicosan-2-yl)-3-hydroxyhexacosanamide
CID 138217183
N-(1,3-dihydroxyicosan-2-yl)-3-hydroxytriacontanamide
CID 138125815
N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyoctadecanamide
CID 138227500

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxyhexatriacontanamide?
The IUPAC name of N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxyhexatriacontanamide (CID 138141130) is N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxyhexatriacontanamide.
What is the SMILES notation for N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxyhexatriacontanamide?
The canonical SMILES for N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxyhexatriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxyhexatriacontanamide?
The InChIKey is DAPAIHGBHMPFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H127NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-60(66)58-63(68)64-61(59-65)62(67)57-55-53-51-49-47-45-43-41-39-37-26-24-22-20-18-16-14-12-10-8-6-4-2/h60-62,65-67H,3-59H2,1-2H3,(H,64,68).
What are the key properties of N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxyhexatriacontanamide?
N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxyhexatriacontanamide has a molecular weight of 962.71 g/mol, XLogP of 20.07, 60 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxyhexatriacontanamide is sourced from PubChem (CID 138141130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).