4-bromo-N-[(1E,3E)-5-(4-bromophenyl)iminopenta-1,3-dienyl]aniline;hydrochloride

C17H15Br2ClN2 — CID 18526314

IUPAC4-bromo-N-[(1E,3E)-5-(4-bromophenyl)iminopenta-1,3-dienyl]aniline;hydrochloride
SMILESBrc1ccc(/N=C/C=C/C=C/Nc2ccc(Br)cc2)cc1.Cl
InChIInChI=1S/C17H14Br2N2.ClH/c18-14-4-8-16(9-5-14)20-12-2-1-3-13-21-17-10-6-15(19)7-11-17;/h1-13,20H;1H/b3-1+,12-2+,21-13+;
InChIKeyMCDSOHZOMAADNA-UXHCFQRASA-N
MW442.58 g/mol
LogP6.52
Rot. Bonds5

About 4-bromo-N-[(1E,3E)-5-(4-bromophenyl)iminopenta-1,3-dienyl]aniline;hydrochloride

4-bromo-N-[(1E,3E)-5-(4-bromophenyl)iminopenta-1,3-dienyl]aniline;hydrochloride (PubChem CID 18526314) has the molecular formula C17H15Br2ClN2 and a molecular weight of 442.58 g/mol. Its IUPAC name is 4-bromo-N-[(1E,3E)-5-(4-bromophenyl)iminopenta-1,3-dienyl]aniline;hydrochloride.

Molecular Properties

Compound Name4-bromo-N-[(1E,3E)-5-(4-bromophenyl)iminopenta-1,3-dienyl]aniline;hydrochloride
PubChem CID18526314
Molecular FormulaC17H15Br2ClN2
Molecular Weight442.58 g/mol
Exact Mass439.93
IUPAC Name4-bromo-N-[(1E,3E)-5-(4-bromophenyl)iminopenta-1,3-dienyl]aniline;hydrochloride
SMILESBrc1ccc(/N=C/C=C/C=C/Nc2ccc(Br)cc2)cc1.Cl
InChIInChI=1S/C17H14Br2N2.ClH/c18-14-4-8-16(9-5-14)20-12-2-1-3-13-21-17-10-6-15(19)7-11-17;/h1-13,20H;1H/b3-1+,12-2+,21-13+;
InChIKeyMCDSOHZOMAADNA-UXHCFQRASA-N
XLogP6.52
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1E,3E)-5-(4-bromophenyl)iminopenta-1,3-dienyl]aniline;hydrochloride?
The IUPAC name of 4-bromo-N-[(1E,3E)-5-(4-bromophenyl)iminopenta-1,3-dienyl]aniline;hydrochloride (CID 18526314) is 4-bromo-N-[(1E,3E)-5-(4-bromophenyl)iminopenta-1,3-dienyl]aniline;hydrochloride.
What is the SMILES notation for 4-bromo-N-[(1E,3E)-5-(4-bromophenyl)iminopenta-1,3-dienyl]aniline;hydrochloride?
The canonical SMILES for 4-bromo-N-[(1E,3E)-5-(4-bromophenyl)iminopenta-1,3-dienyl]aniline;hydrochloride is Brc1ccc(/N=C/C=C/C=C/Nc2ccc(Br)cc2)cc1.Cl.
What is the InChIKey of 4-bromo-N-[(1E,3E)-5-(4-bromophenyl)iminopenta-1,3-dienyl]aniline;hydrochloride?
The InChIKey is MCDSOHZOMAADNA-UXHCFQRASA-N. The full InChI is InChI=1S/C17H14Br2N2.ClH/c18-14-4-8-16(9-5-14)20-12-2-1-3-13-21-17-10-6-15(19)7-11-17;/h1-13,20H;1H/b3-1+,12-2+,21-13+;.
What are the key properties of 4-bromo-N-[(1E,3E)-5-(4-bromophenyl)iminopenta-1,3-dienyl]aniline;hydrochloride?
4-bromo-N-[(1E,3E)-5-(4-bromophenyl)iminopenta-1,3-dienyl]aniline;hydrochloride has a molecular weight of 442.58 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1E,3E)-5-(4-bromophenyl)iminopenta-1,3-dienyl]aniline;hydrochloride is sourced from PubChem (CID 18526314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).