2-hexadecylsulfanyl-N,N-dimethylethanamine

C20H43NS — CID 134496553

IUPAC2-hexadecylsulfanyl-N,N-dimethylethanamine
SMILESCCCCCCCCCCCCCCCCSCCN(C)C
InChIInChI=1S/C20H43NS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21(2)3/h4-20H2,1-3H3
InChIKeyPPPBDYSWLSTEOA-UHFFFAOYSA-N
MW329.64 g/mol
LogP6.76
Rot. Bonds18

About 2-hexadecylsulfanyl-N,N-dimethylethanamine

2-hexadecylsulfanyl-N,N-dimethylethanamine (PubChem CID 134496553) has the molecular formula C20H43NS and a molecular weight of 329.64 g/mol. Its IUPAC name is 2-hexadecylsulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-hexadecylsulfanyl-N,N-dimethylethanamine
PubChem CID134496553
Molecular FormulaC20H43NS
Molecular Weight329.64 g/mol
Exact Mass329.31
IUPAC Name2-hexadecylsulfanyl-N,N-dimethylethanamine
SMILESCCCCCCCCCCCCCCCCSCCN(C)C
InChIInChI=1S/C20H43NS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21(2)3/h4-20H2,1-3H3
InChIKeyPPPBDYSWLSTEOA-UHFFFAOYSA-N
XLogP6.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.64
LogP ≤ 56.76
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 2-hexadecylsulfanyl-N,N-dimethylethanamine?
The IUPAC name of 2-hexadecylsulfanyl-N,N-dimethylethanamine (CID 134496553) is 2-hexadecylsulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-hexadecylsulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-hexadecylsulfanyl-N,N-dimethylethanamine is CCCCCCCCCCCCCCCCSCCN(C)C.
What is the InChIKey of 2-hexadecylsulfanyl-N,N-dimethylethanamine?
The InChIKey is PPPBDYSWLSTEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43NS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21(2)3/h4-20H2,1-3H3.
What are the key properties of 2-hexadecylsulfanyl-N,N-dimethylethanamine?
2-hexadecylsulfanyl-N,N-dimethylethanamine has a molecular weight of 329.64 g/mol, XLogP of 6.76, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecylsulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 134496553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).