3-sulfanyl-N,N-di(tetradecyl)propanamide

C31H63NOS — CID 10791452

IUPAC3-sulfanyl-N,N-di(tetradecyl)propanamide
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)C(=O)CCS
InChIInChI=1S/C31H63NOS/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32(31(33)27-30-34)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h34H,3-30H2,1-2H3
InChIKeyWFASAQPOVBALMH-UHFFFAOYSA-N
MW497.92 g/mol
LogP10.54
Rot. Bonds28

About 3-sulfanyl-N,N-di(tetradecyl)propanamide

3-sulfanyl-N,N-di(tetradecyl)propanamide (PubChem CID 10791452) has the molecular formula C31H63NOS and a molecular weight of 497.92 g/mol. Its IUPAC name is 3-sulfanyl-N,N-di(tetradecyl)propanamide.

Molecular Properties

Compound Name3-sulfanyl-N,N-di(tetradecyl)propanamide
PubChem CID10791452
Molecular FormulaC31H63NOS
Molecular Weight497.92 g/mol
Exact Mass497.46
IUPAC Name3-sulfanyl-N,N-di(tetradecyl)propanamide
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)C(=O)CCS
InChIInChI=1S/C31H63NOS/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32(31(33)27-30-34)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h34H,3-30H2,1-2H3
InChIKeyWFASAQPOVBALMH-UHFFFAOYSA-N
XLogP10.54
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.92
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N-di(undecyl)butanamide
CID 533369
N,N-di(nonyl)butanamide
CID 533367
N,N-di(nonyl)octanamide
CID 533141
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N,N-di(undecyl)pentanamide
CID 532896
N,N-dioctyltetradecanamide
CID 169083302
N-butyl-N-octyldecanamide
CID 18913402
N,N-bis[3-(dimethylamino)propyl]decanamide
CID 86204992
4-amino-N,N-di(tetradecyl)butanamide
CID 169149946
N',N'-dioctylhexanediamide
CID 53437404
4-bromo-N,N-didecylbutanamide
CID 168865726
N-ethyl-N-octylbutanamide
CID 138793187

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-N,N-di(tetradecyl)propanamide?
The IUPAC name of 3-sulfanyl-N,N-di(tetradecyl)propanamide (CID 10791452) is 3-sulfanyl-N,N-di(tetradecyl)propanamide.
What is the SMILES notation for 3-sulfanyl-N,N-di(tetradecyl)propanamide?
The canonical SMILES for 3-sulfanyl-N,N-di(tetradecyl)propanamide is CCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)C(=O)CCS.
What is the InChIKey of 3-sulfanyl-N,N-di(tetradecyl)propanamide?
The InChIKey is WFASAQPOVBALMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63NOS/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32(31(33)27-30-34)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h34H,3-30H2,1-2H3.
What are the key properties of 3-sulfanyl-N,N-di(tetradecyl)propanamide?
3-sulfanyl-N,N-di(tetradecyl)propanamide has a molecular weight of 497.92 g/mol, XLogP of 10.54, 28 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-N,N-di(tetradecyl)propanamide is sourced from PubChem (CID 10791452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).