2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethanamine

C22H45NS — CID 19802885

IUPAC2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethanamine
SMILESC/C(=C\CSCCN)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C22H45NS/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-17-24-18-16-23/h15,19-21H,6-14,16-18,23H2,1-5H3/b22-15+
InChIKeyDIHSJTLNLDBGPR-PXLXIMEGSA-N
MW355.68 g/mol
LogP7.06
Rot. Bonds16

About 2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethanamine

2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethanamine (PubChem CID 19802885) has the molecular formula C22H45NS and a molecular weight of 355.68 g/mol. Its IUPAC name is 2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethanamine
PubChem CID19802885
Molecular FormulaC22H45NS
Molecular Weight355.68 g/mol
Exact Mass355.33
IUPAC Name2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethanamine
SMILESC/C(=C\CSCCN)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C22H45NS/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-17-24-18-16-23/h15,19-21H,6-14,16-18,23H2,1-5H3/b22-15+
InChIKeyDIHSJTLNLDBGPR-PXLXIMEGSA-N
XLogP7.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.68
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethanamine?
The IUPAC name of 2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethanamine (CID 19802885) is 2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethanamine.
What is the SMILES notation for 2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethanamine?
The canonical SMILES for 2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethanamine is C/C(=C\CSCCN)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethanamine?
The InChIKey is DIHSJTLNLDBGPR-PXLXIMEGSA-N. The full InChI is InChI=1S/C22H45NS/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-17-24-18-16-23/h15,19-21H,6-14,16-18,23H2,1-5H3/b22-15+.
What are the key properties of 2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethanamine?
2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethanamine has a molecular weight of 355.68 g/mol, XLogP of 7.06, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethanamine is sourced from PubChem (CID 19802885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).