12-hydroxy-N-[[3-[(12-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide

C44H80N2O4 — CID 18471332

IUPAC12-hydroxy-N-[[3-[(12-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)NCc1cccc(CNC(=O)CCCCCCCCCCC(O)CCCCCC)c1
InChIInChI=1S/C44H80N2O4/c1-3-5-7-21-30-41(47)32-23-17-13-9-11-15-19-25-34-43(49)45-37-39-28-27-29-40(36-39)38-46-44(50)35-26-20-16-12-10-14-18-24-33-42(48)31-22-8-6-4-2/h27-29,36,41-42,47-48H,3-26,30-35,37-38H2,1-2H3,(H,45,49)(H,46,50)
InChIKeyNOWNHFCLWUPOCO-UHFFFAOYSA-N
MW701.13 g/mol
LogP11.38
Rot. Bonds36

About 12-hydroxy-N-[[3-[(12-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide

12-hydroxy-N-[[3-[(12-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide (PubChem CID 18471332) has the molecular formula C44H80N2O4 and a molecular weight of 701.13 g/mol. Its IUPAC name is 12-hydroxy-N-[[3-[(12-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide.

Molecular Properties

Compound Name12-hydroxy-N-[[3-[(12-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide
PubChem CID18471332
Molecular FormulaC44H80N2O4
Molecular Weight701.13 g/mol
Exact Mass700.61
IUPAC Name12-hydroxy-N-[[3-[(12-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)NCc1cccc(CNC(=O)CCCCCCCCCCC(O)CCCCCC)c1
InChIInChI=1S/C44H80N2O4/c1-3-5-7-21-30-41(47)32-23-17-13-9-11-15-19-25-34-43(49)45-37-39-28-27-29-40(36-39)38-46-44(50)35-26-20-16-12-10-14-18-24-33-42(48)31-22-8-6-4-2/h27-29,36,41-42,47-48H,3-26,30-35,37-38H2,1-2H3,(H,45,49)(H,46,50)
InChIKeyNOWNHFCLWUPOCO-UHFFFAOYSA-N
XLogP11.38
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.13
LogP ≤ 511.38
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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Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-N-[[3-[(12-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide?
The IUPAC name of 12-hydroxy-N-[[3-[(12-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide (CID 18471332) is 12-hydroxy-N-[[3-[(12-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide.
What is the SMILES notation for 12-hydroxy-N-[[3-[(12-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide?
The canonical SMILES for 12-hydroxy-N-[[3-[(12-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide is CCCCCCC(O)CCCCCCCCCCC(=O)NCc1cccc(CNC(=O)CCCCCCCCCCC(O)CCCCCC)c1.
What is the InChIKey of 12-hydroxy-N-[[3-[(12-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide?
The InChIKey is NOWNHFCLWUPOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H80N2O4/c1-3-5-7-21-30-41(47)32-23-17-13-9-11-15-19-25-34-43(49)45-37-39-28-27-29-40(36-39)38-46-44(50)35-26-20-16-12-10-14-18-24-33-42(48)31-22-8-6-4-2/h27-29,36,41-42,47-48H,3-26,30-35,37-38H2,1-2H3,(H,45,49)(H,46,50).
What are the key properties of 12-hydroxy-N-[[3-[(12-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide?
12-hydroxy-N-[[3-[(12-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide has a molecular weight of 701.13 g/mol, XLogP of 11.38, 36 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-N-[[3-[(12-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide is sourced from PubChem (CID 18471332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).