N-[(7E)-5-[(4Z,6E)-6-fluoro-3-methylideneocta-1,4,6-trien-2-yl]-2-methyltrideca-4,7-dien-3-yl]propan-1-imine

C26H40FN — CID 129226113

IUPACN-[(7E)-5-[(4Z,6E)-6-fluoro-3-methylideneocta-1,4,6-trien-2-yl]-2-methyltrideca-4,7-dien-3-yl]propan-1-imine
SMILESC=C(/C=C\C(F)=C/C)C(=C)C(=CC(/N=C/CC)C(C)C)C/C=C/CCCCC
InChIInChI=1S/C26H40FN/c1-8-11-12-13-14-15-16-24(20-26(21(4)5)28-19-9-2)23(7)22(6)17-18-25(27)10-3/h10,14-15,17-21,26H,6-9,11-13,16H2,1-5H3/b15-14+,18-17-,24-20?,25-10+,28-19+
InChIKeyCGXNCCBSOLPPSI-TVYNFUIHSA-N
MW385.61 g/mol
LogP8.49
Rot. Bonds14

About N-[(7E)-5-[(4Z,6E)-6-fluoro-3-methylideneocta-1,4,6-trien-2-yl]-2-methyltrideca-4,7-dien-3-yl]propan-1-imine

N-[(7E)-5-[(4Z,6E)-6-fluoro-3-methylideneocta-1,4,6-trien-2-yl]-2-methyltrideca-4,7-dien-3-yl]propan-1-imine (PubChem CID 129226113) has the molecular formula C26H40FN and a molecular weight of 385.61 g/mol. Its IUPAC name is N-[(7E)-5-[(4Z,6E)-6-fluoro-3-methylideneocta-1,4,6-trien-2-yl]-2-methyltrideca-4,7-dien-3-yl]propan-1-imine.

Molecular Properties

Compound NameN-[(7E)-5-[(4Z,6E)-6-fluoro-3-methylideneocta-1,4,6-trien-2-yl]-2-methyltrideca-4,7-dien-3-yl]propan-1-imine
PubChem CID129226113
Molecular FormulaC26H40FN
Molecular Weight385.61 g/mol
Exact Mass385.31
IUPAC NameN-[(7E)-5-[(4Z,6E)-6-fluoro-3-methylideneocta-1,4,6-trien-2-yl]-2-methyltrideca-4,7-dien-3-yl]propan-1-imine
SMILESC=C(/C=C\C(F)=C/C)C(=C)C(=CC(/N=C/CC)C(C)C)C/C=C/CCCCC
InChIInChI=1S/C26H40FN/c1-8-11-12-13-14-15-16-24(20-26(21(4)5)28-19-9-2)23(7)22(6)17-18-25(27)10-3/h10,14-15,17-21,26H,6-9,11-13,16H2,1-5H3/b15-14+,18-17-,24-20?,25-10+,28-19+
InChIKeyCGXNCCBSOLPPSI-TVYNFUIHSA-N
XLogP8.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.61
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(7E)-5-[(4Z,6E)-6-fluoro-3-methylideneocta-1,4,6-trien-2-yl]-2-methyltrideca-4,7-dien-3-yl]propan-1-imine?
The IUPAC name of N-[(7E)-5-[(4Z,6E)-6-fluoro-3-methylideneocta-1,4,6-trien-2-yl]-2-methyltrideca-4,7-dien-3-yl]propan-1-imine (CID 129226113) is N-[(7E)-5-[(4Z,6E)-6-fluoro-3-methylideneocta-1,4,6-trien-2-yl]-2-methyltrideca-4,7-dien-3-yl]propan-1-imine.
What is the SMILES notation for N-[(7E)-5-[(4Z,6E)-6-fluoro-3-methylideneocta-1,4,6-trien-2-yl]-2-methyltrideca-4,7-dien-3-yl]propan-1-imine?
The canonical SMILES for N-[(7E)-5-[(4Z,6E)-6-fluoro-3-methylideneocta-1,4,6-trien-2-yl]-2-methyltrideca-4,7-dien-3-yl]propan-1-imine is C=C(/C=C\C(F)=C/C)C(=C)C(=CC(/N=C/CC)C(C)C)C/C=C/CCCCC.
What is the InChIKey of N-[(7E)-5-[(4Z,6E)-6-fluoro-3-methylideneocta-1,4,6-trien-2-yl]-2-methyltrideca-4,7-dien-3-yl]propan-1-imine?
The InChIKey is CGXNCCBSOLPPSI-TVYNFUIHSA-N. The full InChI is InChI=1S/C26H40FN/c1-8-11-12-13-14-15-16-24(20-26(21(4)5)28-19-9-2)23(7)22(6)17-18-25(27)10-3/h10,14-15,17-21,26H,6-9,11-13,16H2,1-5H3/b15-14+,18-17-,24-20?,25-10+,28-19+.
What are the key properties of N-[(7E)-5-[(4Z,6E)-6-fluoro-3-methylideneocta-1,4,6-trien-2-yl]-2-methyltrideca-4,7-dien-3-yl]propan-1-imine?
N-[(7E)-5-[(4Z,6E)-6-fluoro-3-methylideneocta-1,4,6-trien-2-yl]-2-methyltrideca-4,7-dien-3-yl]propan-1-imine has a molecular weight of 385.61 g/mol, XLogP of 8.49, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7E)-5-[(4Z,6E)-6-fluoro-3-methylideneocta-1,4,6-trien-2-yl]-2-methyltrideca-4,7-dien-3-yl]propan-1-imine is sourced from PubChem (CID 129226113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).