1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine

C18H33NS — CID 134568448

IUPAC1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(C)N
InChIInChI=1S/C18H33NS/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-20-14-18(5)19/h8,10,12,18H,6-7,9,11,13-14,19H2,1-5H3/b16-10+,17-12+
InChIKeyWCZHKOBPYZVICO-JTCWOHKRSA-N
MW295.54 g/mol
LogP5.49
Rot. Bonds10

About 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine

1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine (PubChem CID 134568448) has the molecular formula C18H33NS and a molecular weight of 295.54 g/mol. Its IUPAC name is 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine.

Molecular Properties

Compound Name1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine
PubChem CID134568448
Molecular FormulaC18H33NS
Molecular Weight295.54 g/mol
Exact Mass295.23
IUPAC Name1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(C)N
InChIInChI=1S/C18H33NS/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-20-14-18(5)19/h8,10,12,18H,6-7,9,11,13-14,19H2,1-5H3/b16-10+,17-12+
InChIKeyWCZHKOBPYZVICO-JTCWOHKRSA-N
XLogP5.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.54
LogP ≤ 55.49
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 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine?
The IUPAC name of 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine (CID 134568448) is 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine.
What is the SMILES notation for 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine?
The canonical SMILES for 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(C)N.
What is the InChIKey of 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine?
The InChIKey is WCZHKOBPYZVICO-JTCWOHKRSA-N. The full InChI is InChI=1S/C18H33NS/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-20-14-18(5)19/h8,10,12,18H,6-7,9,11,13-14,19H2,1-5H3/b16-10+,17-12+.
What are the key properties of 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine?
1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine has a molecular weight of 295.54 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine is sourced from PubChem (CID 134568448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).