N-(2,3-dihydroxypropyl)-2-methyl-N-octadecan-5-ylhexadecanamide

C38H77NO3 — CID 18999325

IUPACN-(2,3-dihydroxypropyl)-2-methyl-N-octadecan-5-ylhexadecanamide
SMILESCCCCCCCCCCCCCCC(C)C(=O)N(CC(O)CO)C(CCCC)CCCCCCCCCCCCC
InChIInChI=1S/C38H77NO3/c1-5-8-11-13-15-17-19-21-22-24-26-28-30-35(4)38(42)39(33-37(41)34-40)36(31-10-7-3)32-29-27-25-23-20-18-16-14-12-9-6-2/h35-37,40-41H,5-34H2,1-4H3
InChIKeyXUEYMMIMJFSKNY-UHFFFAOYSA-N
MW596.04 g/mol
LogP11.16
Rot. Bonds33

About N-(2,3-dihydroxypropyl)-2-methyl-N-octadecan-5-ylhexadecanamide

N-(2,3-dihydroxypropyl)-2-methyl-N-octadecan-5-ylhexadecanamide (PubChem CID 18999325) has the molecular formula C38H77NO3 and a molecular weight of 596.04 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-2-methyl-N-octadecan-5-ylhexadecanamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-2-methyl-N-octadecan-5-ylhexadecanamide
PubChem CID18999325
Molecular FormulaC38H77NO3
Molecular Weight596.04 g/mol
Exact Mass595.59
IUPAC NameN-(2,3-dihydroxypropyl)-2-methyl-N-octadecan-5-ylhexadecanamide
SMILESCCCCCCCCCCCCCCC(C)C(=O)N(CC(O)CO)C(CCCC)CCCCCCCCCCCCC
InChIInChI=1S/C38H77NO3/c1-5-8-11-13-15-17-19-21-22-24-26-28-30-35(4)38(42)39(33-37(41)34-40)36(31-10-7-3)32-29-27-25-23-20-18-16-14-12-9-6-2/h35-37,40-41H,5-34H2,1-4H3
InChIKeyXUEYMMIMJFSKNY-UHFFFAOYSA-N
XLogP11.16
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.04
LogP ≤ 511.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydroxypropyl)-N-hexadecyl-2-methylheptanamide
CID 10310351
hexadecan-5-ol;propane-1,2-diol
CID 162138861
2,3-dihydroxypropyl 2-methyltetradecanoate
CID 71388379
carbonic acid;octane-1,2-diol
CID 87196944
N-(2,3-dihydroxypropyl)-N-hexadecyl-2-hydroxypropanamide
CID 10150593
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
(2R)-nonadecane-1,2-diol
CID 124511707
triacontane-1,2-diol
CID 19770548
octane-1,2-diol
CID 159791136
tricosane-1,2-diol
CID 42607324
(5S)-octadecan-5-ol
CID 98231191

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-2-methyl-N-octadecan-5-ylhexadecanamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-2-methyl-N-octadecan-5-ylhexadecanamide (CID 18999325) is N-(2,3-dihydroxypropyl)-2-methyl-N-octadecan-5-ylhexadecanamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-2-methyl-N-octadecan-5-ylhexadecanamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-2-methyl-N-octadecan-5-ylhexadecanamide is CCCCCCCCCCCCCCC(C)C(=O)N(CC(O)CO)C(CCCC)CCCCCCCCCCCCC.
What is the InChIKey of N-(2,3-dihydroxypropyl)-2-methyl-N-octadecan-5-ylhexadecanamide?
The InChIKey is XUEYMMIMJFSKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H77NO3/c1-5-8-11-13-15-17-19-21-22-24-26-28-30-35(4)38(42)39(33-37(41)34-40)36(31-10-7-3)32-29-27-25-23-20-18-16-14-12-9-6-2/h35-37,40-41H,5-34H2,1-4H3.
What are the key properties of N-(2,3-dihydroxypropyl)-2-methyl-N-octadecan-5-ylhexadecanamide?
N-(2,3-dihydroxypropyl)-2-methyl-N-octadecan-5-ylhexadecanamide has a molecular weight of 596.04 g/mol, XLogP of 11.16, 33 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-2-methyl-N-octadecan-5-ylhexadecanamide is sourced from PubChem (CID 18999325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).