(1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine

C20H29FN2 — CID 137465227

IUPAC(1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine
SMILESC=C/C(=C\C(=C)F)CNC(=C)C/C(C)=C/C=C(C)/C(C)=C/NC
InChIInChI=1S/C20H29FN2/c1-8-20(12-18(5)21)14-23-19(6)11-15(2)9-10-16(3)17(4)13-22-7/h8-10,12-13,22-23H,1,5-6,11,14H2,2-4,7H3/b15-9+,16-10+,17-13+,20-12+
InChIKeyLTUASUUCZMXUBJ-UPQQJJSHSA-N
MW316.46 g/mol
LogP5.09
Rot. Bonds10

About (1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine

(1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine (PubChem CID 137465227) has the molecular formula C20H29FN2 and a molecular weight of 316.46 g/mol. Its IUPAC name is (1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine.

Molecular Properties

Compound Name(1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine
PubChem CID137465227
Molecular FormulaC20H29FN2
Molecular Weight316.46 g/mol
Exact Mass316.23
IUPAC Name(1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine
SMILESC=C/C(=C\C(=C)F)CNC(=C)C/C(C)=C/C=C(C)/C(C)=C/NC
InChIInChI=1S/C20H29FN2/c1-8-20(12-18(5)21)14-23-19(6)11-15(2)9-10-16(3)17(4)13-22-7/h8-10,12-13,22-23H,1,5-6,11,14H2,2-4,7H3/b15-9+,16-10+,17-13+,20-12+
InChIKeyLTUASUUCZMXUBJ-UPQQJJSHSA-N
XLogP5.09
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.46
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine?
The IUPAC name of (1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine (CID 137465227) is (1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine.
What is the SMILES notation for (1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine?
The canonical SMILES for (1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine is C=C/C(=C\C(=C)F)CNC(=C)C/C(C)=C/C=C(C)/C(C)=C/NC.
What is the InChIKey of (1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine?
The InChIKey is LTUASUUCZMXUBJ-UPQQJJSHSA-N. The full InChI is InChI=1S/C20H29FN2/c1-8-20(12-18(5)21)14-23-19(6)11-15(2)9-10-16(3)17(4)13-22-7/h8-10,12-13,22-23H,1,5-6,11,14H2,2-4,7H3/b15-9+,16-10+,17-13+,20-12+.
What are the key properties of (1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine?
(1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine has a molecular weight of 316.46 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine is sourced from PubChem (CID 137465227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).