N,5-dimethyl-N-(2-methylsulfanylethyl)octadecan-1-amine

C23H49NS — CID 174276385

IUPACN,5-dimethyl-N-(2-methylsulfanylethyl)octadecan-1-amine
SMILESCCCCCCCCCCCCCC(C)CCCCN(C)CCSC
InChIInChI=1S/C23H49NS/c1-5-6-7-8-9-10-11-12-13-14-15-18-23(2)19-16-17-20-24(3)21-22-25-4/h23H,5-22H2,1-4H3
InChIKeyGWHBDUAPPDXRLW-UHFFFAOYSA-N
MW371.72 g/mol
LogP7.79
Rot. Bonds20

About N,5-dimethyl-N-(2-methylsulfanylethyl)octadecan-1-amine

N,5-dimethyl-N-(2-methylsulfanylethyl)octadecan-1-amine (PubChem CID 174276385) has the molecular formula C23H49NS and a molecular weight of 371.72 g/mol. Its IUPAC name is N,5-dimethyl-N-(2-methylsulfanylethyl)octadecan-1-amine.

Molecular Properties

Compound NameN,5-dimethyl-N-(2-methylsulfanylethyl)octadecan-1-amine
PubChem CID174276385
Molecular FormulaC23H49NS
Molecular Weight371.72 g/mol
Exact Mass371.36
IUPAC NameN,5-dimethyl-N-(2-methylsulfanylethyl)octadecan-1-amine
SMILESCCCCCCCCCCCCCC(C)CCCCN(C)CCSC
InChIInChI=1S/C23H49NS/c1-5-6-7-8-9-10-11-12-13-14-15-18-23(2)19-16-17-20-24(3)21-22-25-4/h23H,5-22H2,1-4H3
InChIKeyGWHBDUAPPDXRLW-UHFFFAOYSA-N
XLogP7.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.72
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N,5-dimethyl-N-(2-methylsulfanylethyl)octadecan-1-amine?
The IUPAC name of N,5-dimethyl-N-(2-methylsulfanylethyl)octadecan-1-amine (CID 174276385) is N,5-dimethyl-N-(2-methylsulfanylethyl)octadecan-1-amine.
What is the SMILES notation for N,5-dimethyl-N-(2-methylsulfanylethyl)octadecan-1-amine?
The canonical SMILES for N,5-dimethyl-N-(2-methylsulfanylethyl)octadecan-1-amine is CCCCCCCCCCCCCC(C)CCCCN(C)CCSC.
What is the InChIKey of N,5-dimethyl-N-(2-methylsulfanylethyl)octadecan-1-amine?
The InChIKey is GWHBDUAPPDXRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49NS/c1-5-6-7-8-9-10-11-12-13-14-15-18-23(2)19-16-17-20-24(3)21-22-25-4/h23H,5-22H2,1-4H3.
What are the key properties of N,5-dimethyl-N-(2-methylsulfanylethyl)octadecan-1-amine?
N,5-dimethyl-N-(2-methylsulfanylethyl)octadecan-1-amine has a molecular weight of 371.72 g/mol, XLogP of 7.79, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dimethyl-N-(2-methylsulfanylethyl)octadecan-1-amine is sourced from PubChem (CID 174276385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).