N-[3-[ethyl(dimethyl)-λ4-sulfanyl]propyl]octadecanamide

C25H53NOS — CID 141424024

IUPACN-[3-[ethyl(dimethyl)-λ4-sulfanyl]propyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCS(C)(C)CC
InChIInChI=1S/C25H53NOS/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(27)26-23-21-24-28(3,4)6-2/h5-24H2,1-4H3,(H,26,27)
InChIKeySKXTYIOOANNAKN-UHFFFAOYSA-N
MW415.77 g/mol
LogP7.84
Rot. Bonds21

About N-[3-[ethyl(dimethyl)-λ4-sulfanyl]propyl]octadecanamide

N-[3-[ethyl(dimethyl)-λ4-sulfanyl]propyl]octadecanamide (PubChem CID 141424024) has the molecular formula C25H53NOS and a molecular weight of 415.77 g/mol. Its IUPAC name is N-[3-[ethyl(dimethyl)-λ4-sulfanyl]propyl]octadecanamide.

Molecular Properties

Compound NameN-[3-[ethyl(dimethyl)-λ4-sulfanyl]propyl]octadecanamide
PubChem CID141424024
Molecular FormulaC25H53NOS
Molecular Weight415.77 g/mol
Exact Mass415.38
IUPAC NameN-[3-[ethyl(dimethyl)-λ4-sulfanyl]propyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCS(C)(C)CC
InChIInChI=1S/C25H53NOS/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(27)26-23-21-24-28(3,4)6-2/h5-24H2,1-4H3,(H,26,27)
InChIKeySKXTYIOOANNAKN-UHFFFAOYSA-N
XLogP7.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.77
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(icosanoylamino)propane-1-sulfonic acid
CID 101283712
3-(octanoylamino)propane-1-sulfonic acid
CID 101283667
3-(hexanoylamino)propane-1-sulfonic acid
CID 122611271
N-hexadecylhexanamide
CID 4953738
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-nonyltridecanamide
CID 154228217

Frequently Asked Questions

What is the IUPAC name of N-[3-[ethyl(dimethyl)-λ4-sulfanyl]propyl]octadecanamide?
The IUPAC name of N-[3-[ethyl(dimethyl)-λ4-sulfanyl]propyl]octadecanamide (CID 141424024) is N-[3-[ethyl(dimethyl)-λ4-sulfanyl]propyl]octadecanamide.
What is the SMILES notation for N-[3-[ethyl(dimethyl)-λ4-sulfanyl]propyl]octadecanamide?
The canonical SMILES for N-[3-[ethyl(dimethyl)-λ4-sulfanyl]propyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NCCCS(C)(C)CC.
What is the InChIKey of N-[3-[ethyl(dimethyl)-λ4-sulfanyl]propyl]octadecanamide?
The InChIKey is SKXTYIOOANNAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53NOS/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(27)26-23-21-24-28(3,4)6-2/h5-24H2,1-4H3,(H,26,27).
What are the key properties of N-[3-[ethyl(dimethyl)-λ4-sulfanyl]propyl]octadecanamide?
N-[3-[ethyl(dimethyl)-λ4-sulfanyl]propyl]octadecanamide has a molecular weight of 415.77 g/mol, XLogP of 7.84, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[ethyl(dimethyl)-λ4-sulfanyl]propyl]octadecanamide is sourced from PubChem (CID 141424024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).