[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium

C25H29O2+ — CID 11048599

IUPAC[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium
SMILESCCO/C(=C/C=C/C=C/C(=[O+]\CC)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C25H29O2/c1-5-26-24(22-16-12-20(3)13-17-22)10-8-7-9-11-25(27-6-2)23-18-14-21(4)15-19-23/h7-19H,5-6H2,1-4H3/q+1/b8-7+,11-9+,24-10+
InChIKeyFXGSXEPKUWHDRS-MGSWBBQZSA-N
MW361.51 g/mol
LogP6.23
Rot. Bonds8

About [(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium

[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium (PubChem CID 11048599) has the molecular formula C25H29O2+ and a molecular weight of 361.51 g/mol. Its IUPAC name is [(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium.

Molecular Properties

Compound Name[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium
PubChem CID11048599
Molecular FormulaC25H29O2+
Molecular Weight361.51 g/mol
Exact Mass361.22
IUPAC Name[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium
SMILESCCO/C(=C/C=C/C=C/C(=[O+]\CC)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C25H29O2/c1-5-26-24(22-16-12-20(3)13-17-22)10-8-7-9-11-25(27-6-2)23-18-14-21(4)15-19-23/h7-19H,5-6H2,1-4H3/q+1/b8-7+,11-9+,24-10+
InChIKeyFXGSXEPKUWHDRS-MGSWBBQZSA-N
XLogP6.23
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium?
The IUPAC name of [(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium (CID 11048599) is [(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium.
What is the SMILES notation for [(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium?
The canonical SMILES for [(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium is CCO/C(=C/C=C/C=C/C(=[O+]\CC)c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of [(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium?
The InChIKey is FXGSXEPKUWHDRS-MGSWBBQZSA-N. The full InChI is InChI=1S/C25H29O2/c1-5-26-24(22-16-12-20(3)13-17-22)10-8-7-9-11-25(27-6-2)23-18-14-21(4)15-19-23/h7-19H,5-6H2,1-4H3/q+1/b8-7+,11-9+,24-10+.
What are the key properties of [(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium?
[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium has a molecular weight of 361.51 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium is sourced from PubChem (CID 11048599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).