N-[(1E,4E,6Z,9E)-4-ethenyl-2-ethyl-9-fluoro-3,7,12-trimethyl-10-prop-1-en-2-yl-3-[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl]trideca-1,4,6,9-tetraenyl]ethanimine

C36H54FN — CID 138637184

IUPACN-[(1E,4E,6Z,9E)-4-ethenyl-2-ethyl-9-fluoro-3,7,12-trimethyl-10-prop-1-en-2-yl-3-[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl]trideca-1,4,6,9-tetraenyl]ethanimine
SMILESC=C/C(=C\C=C(\C)C/C(F)=C(/CC(C)C)C(=C)C)C(C)(/C(C=C)=C/C=C(\C)C(C)(C)C)/C(=C/N=C/C)CC
InChIInChI=1S/C36H54FN/c1-15-30(21-19-28(9)24-34(37)33(27(7)8)23-26(5)6)36(14,32(17-3)25-38-18-4)31(16-2)22-20-29(10)35(11,12)13/h15-16,18-22,25-26H,1-2,7,17,23-24H2,3-6,8-14H3/b28-19-,29-20+,30-21+,31-22+,32-25+,34-33+,38-18+
InChIKeyLJGKIRRMXCTVGZ-XOOGTECXSA-N
MW519.83 g/mol
LogP11.78
Rot. Bonds14

About N-[(1E,4E,6Z,9E)-4-ethenyl-2-ethyl-9-fluoro-3,7,12-trimethyl-10-prop-1-en-2-yl-3-[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl]trideca-1,4,6,9-tetraenyl]ethanimine

N-[(1E,4E,6Z,9E)-4-ethenyl-2-ethyl-9-fluoro-3,7,12-trimethyl-10-prop-1-en-2-yl-3-[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl]trideca-1,4,6,9-tetraenyl]ethanimine (PubChem CID 138637184) has the molecular formula C36H54FN and a molecular weight of 519.83 g/mol. Its IUPAC name is N-[(1E,4E,6Z,9E)-4-ethenyl-2-ethyl-9-fluoro-3,7,12-trimethyl-10-prop-1-en-2-yl-3-[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl]trideca-1,4,6,9-tetraenyl]ethanimine.

Molecular Properties

Compound NameN-[(1E,4E,6Z,9E)-4-ethenyl-2-ethyl-9-fluoro-3,7,12-trimethyl-10-prop-1-en-2-yl-3-[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl]trideca-1,4,6,9-tetraenyl]ethanimine
PubChem CID138637184
Molecular FormulaC36H54FN
Molecular Weight519.83 g/mol
Exact Mass519.42
IUPAC NameN-[(1E,4E,6Z,9E)-4-ethenyl-2-ethyl-9-fluoro-3,7,12-trimethyl-10-prop-1-en-2-yl-3-[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl]trideca-1,4,6,9-tetraenyl]ethanimine
SMILESC=C/C(=C\C=C(\C)C/C(F)=C(/CC(C)C)C(=C)C)C(C)(/C(C=C)=C/C=C(\C)C(C)(C)C)/C(=C/N=C/C)CC
InChIInChI=1S/C36H54FN/c1-15-30(21-19-28(9)24-34(37)33(27(7)8)23-26(5)6)36(14,32(17-3)25-38-18-4)31(16-2)22-20-29(10)35(11,12)13/h15-16,18-22,25-26H,1-2,7,17,23-24H2,3-6,8-14H3/b28-19-,29-20+,30-21+,31-22+,32-25+,34-33+,38-18+
InChIKeyLJGKIRRMXCTVGZ-XOOGTECXSA-N
XLogP11.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.83
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(1E,4E,6Z,9E)-4-ethenyl-2-ethyl-9-fluoro-3,7,12-trimethyl-10-prop-1-en-2-yl-3-[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl]trideca-1,4,6,9-tetraenyl]ethanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,4E,6Z,9E)-4-ethenyl-2-ethyl-9-fluoro-3,7,12-trimethyl-10-prop-1-en-2-yl-3-[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl]trideca-1,4,6,9-tetraenyl]ethanimine?
The IUPAC name of N-[(1E,4E,6Z,9E)-4-ethenyl-2-ethyl-9-fluoro-3,7,12-trimethyl-10-prop-1-en-2-yl-3-[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl]trideca-1,4,6,9-tetraenyl]ethanimine (CID 138637184) is N-[(1E,4E,6Z,9E)-4-ethenyl-2-ethyl-9-fluoro-3,7,12-trimethyl-10-prop-1-en-2-yl-3-[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl]trideca-1,4,6,9-tetraenyl]ethanimine.
What is the SMILES notation for N-[(1E,4E,6Z,9E)-4-ethenyl-2-ethyl-9-fluoro-3,7,12-trimethyl-10-prop-1-en-2-yl-3-[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl]trideca-1,4,6,9-tetraenyl]ethanimine?
The canonical SMILES for N-[(1E,4E,6Z,9E)-4-ethenyl-2-ethyl-9-fluoro-3,7,12-trimethyl-10-prop-1-en-2-yl-3-[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl]trideca-1,4,6,9-tetraenyl]ethanimine is C=C/C(=C\C=C(\C)C/C(F)=C(/CC(C)C)C(=C)C)C(C)(/C(C=C)=C/C=C(\C)C(C)(C)C)/C(=C/N=C/C)CC.
What is the InChIKey of N-[(1E,4E,6Z,9E)-4-ethenyl-2-ethyl-9-fluoro-3,7,12-trimethyl-10-prop-1-en-2-yl-3-[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl]trideca-1,4,6,9-tetraenyl]ethanimine?
The InChIKey is LJGKIRRMXCTVGZ-XOOGTECXSA-N. The full InChI is InChI=1S/C36H54FN/c1-15-30(21-19-28(9)24-34(37)33(27(7)8)23-26(5)6)36(14,32(17-3)25-38-18-4)31(16-2)22-20-29(10)35(11,12)13/h15-16,18-22,25-26H,1-2,7,17,23-24H2,3-6,8-14H3/b28-19-,29-20+,30-21+,31-22+,32-25+,34-33+,38-18+.
What are the key properties of N-[(1E,4E,6Z,9E)-4-ethenyl-2-ethyl-9-fluoro-3,7,12-trimethyl-10-prop-1-en-2-yl-3-[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl]trideca-1,4,6,9-tetraenyl]ethanimine?
N-[(1E,4E,6Z,9E)-4-ethenyl-2-ethyl-9-fluoro-3,7,12-trimethyl-10-prop-1-en-2-yl-3-[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl]trideca-1,4,6,9-tetraenyl]ethanimine has a molecular weight of 519.83 g/mol, XLogP of 11.78, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,4E,6Z,9E)-4-ethenyl-2-ethyl-9-fluoro-3,7,12-trimethyl-10-prop-1-en-2-yl-3-[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl]trideca-1,4,6,9-tetraenyl]ethanimine is sourced from PubChem (CID 138637184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).