[(2E,4E)-1,5-bis(4-bromophenyl)-5-(diethylamino)penta-2,4-dienylidene]-diethylazanium

C25H31Br2N2+ — CID 11445270

IUPAC[(2E,4E)-1,5-bis(4-bromophenyl)-5-(diethylamino)penta-2,4-dienylidene]-diethylazanium
SMILESCCN(CC)/C(=C/C=C/C(c1ccc(Br)cc1)=[N+](CC)CC)c1ccc(Br)cc1
InChIInChI=1S/C25H31Br2N2/c1-5-28(6-2)24(20-12-16-22(26)17-13-20)10-9-11-25(29(7-3)8-4)21-14-18-23(27)19-15-21/h9-19H,5-8H2,1-4H3/q+1
InChIKeyQWFAKUGHNMDGHE-UHFFFAOYSA-N
MW519.35 g/mol
LogP6.99
Rot. Bonds9

About [(2E,4E)-1,5-bis(4-bromophenyl)-5-(diethylamino)penta-2,4-dienylidene]-diethylazanium

[(2E,4E)-1,5-bis(4-bromophenyl)-5-(diethylamino)penta-2,4-dienylidene]-diethylazanium (PubChem CID 11445270) has the molecular formula C25H31Br2N2+ and a molecular weight of 519.35 g/mol. Its IUPAC name is [(2E,4E)-1,5-bis(4-bromophenyl)-5-(diethylamino)penta-2,4-dienylidene]-diethylazanium.

Molecular Properties

Compound Name[(2E,4E)-1,5-bis(4-bromophenyl)-5-(diethylamino)penta-2,4-dienylidene]-diethylazanium
PubChem CID11445270
Molecular FormulaC25H31Br2N2+
Molecular Weight519.35 g/mol
Exact Mass517.08
IUPAC Name[(2E,4E)-1,5-bis(4-bromophenyl)-5-(diethylamino)penta-2,4-dienylidene]-diethylazanium
SMILESCCN(CC)/C(=C/C=C/C(c1ccc(Br)cc1)=[N+](CC)CC)c1ccc(Br)cc1
InChIInChI=1S/C25H31Br2N2/c1-5-28(6-2)24(20-12-16-22(26)17-13-20)10-9-11-25(29(7-3)8-4)21-14-18-23(27)19-15-21/h9-19H,5-8H2,1-4H3/q+1
InChIKeyQWFAKUGHNMDGHE-UHFFFAOYSA-N
XLogP6.99
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.35
LogP ≤ 56.99
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-1,5-bis(4-bromophenyl)-5-(diethylamino)penta-2,4-dienylidene]-diethylazanium?
The IUPAC name of [(2E,4E)-1,5-bis(4-bromophenyl)-5-(diethylamino)penta-2,4-dienylidene]-diethylazanium (CID 11445270) is [(2E,4E)-1,5-bis(4-bromophenyl)-5-(diethylamino)penta-2,4-dienylidene]-diethylazanium.
What is the SMILES notation for [(2E,4E)-1,5-bis(4-bromophenyl)-5-(diethylamino)penta-2,4-dienylidene]-diethylazanium?
The canonical SMILES for [(2E,4E)-1,5-bis(4-bromophenyl)-5-(diethylamino)penta-2,4-dienylidene]-diethylazanium is CCN(CC)/C(=C/C=C/C(c1ccc(Br)cc1)=[N+](CC)CC)c1ccc(Br)cc1.
What is the InChIKey of [(2E,4E)-1,5-bis(4-bromophenyl)-5-(diethylamino)penta-2,4-dienylidene]-diethylazanium?
The InChIKey is QWFAKUGHNMDGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Br2N2/c1-5-28(6-2)24(20-12-16-22(26)17-13-20)10-9-11-25(29(7-3)8-4)21-14-18-23(27)19-15-21/h9-19H,5-8H2,1-4H3/q+1.
What are the key properties of [(2E,4E)-1,5-bis(4-bromophenyl)-5-(diethylamino)penta-2,4-dienylidene]-diethylazanium?
[(2E,4E)-1,5-bis(4-bromophenyl)-5-(diethylamino)penta-2,4-dienylidene]-diethylazanium has a molecular weight of 519.35 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-1,5-bis(4-bromophenyl)-5-(diethylamino)penta-2,4-dienylidene]-diethylazanium is sourced from PubChem (CID 11445270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).