2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanamine

C22H39NS — CID 19802880

IUPAC2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanamine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCCN
InChIInChI=1S/C22H39NS/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-17-24-18-16-23/h9,11,13,15H,6-8,10,12,14,16-18,23H2,1-5H3/b20-11+,21-13+,22-15+
InChIKeyZQTVTGYPRSOUJK-FLPKSHQQSA-N
MW349.63 g/mol
LogP6.82
Rot. Bonds13

About 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanamine

2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanamine (PubChem CID 19802880) has the molecular formula C22H39NS and a molecular weight of 349.63 g/mol. Its IUPAC name is 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanamine
PubChem CID19802880
Molecular FormulaC22H39NS
Molecular Weight349.63 g/mol
Exact Mass349.28
IUPAC Name2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanamine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCCN
InChIInChI=1S/C22H39NS/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-17-24-18-16-23/h9,11,13,15H,6-8,10,12,14,16-18,23H2,1-5H3/b20-11+,21-13+,22-15+
InChIKeyZQTVTGYPRSOUJK-FLPKSHQQSA-N
XLogP6.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.63
LogP ≤ 56.82
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-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanamine?
The IUPAC name of 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanamine (CID 19802880) is 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanamine.
What is the SMILES notation for 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanamine?
The canonical SMILES for 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanamine is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCCN.
What is the InChIKey of 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanamine?
The InChIKey is ZQTVTGYPRSOUJK-FLPKSHQQSA-N. The full InChI is InChI=1S/C22H39NS/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-17-24-18-16-23/h9,11,13,15H,6-8,10,12,14,16-18,23H2,1-5H3/b20-11+,21-13+,22-15+.
What are the key properties of 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanamine?
2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanamine has a molecular weight of 349.63 g/mol, XLogP of 6.82, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanamine is sourced from PubChem (CID 19802880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).