2-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide

C20H17Br2NO — CID 10575391

IUPAC2-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide
SMILESOc1ccccc1/C=C/c1cc[n+](Cc2ccccc2Br)cc1.[Br-]
InChIInChI=1S/C20H16BrNO.BrH/c21-19-7-3-1-6-18(19)15-22-13-11-16(12-14-22)9-10-17-5-2-4-8-20(17)23;/h1-14H,15H2;1H
InChIKeyTYDLOERDGNALLQ-UHFFFAOYSA-N
MW447.17 g/mol
LogP1.66
Rot. Bonds4

About 2-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide

2-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide (PubChem CID 10575391) has the molecular formula C20H17Br2NO and a molecular weight of 447.17 g/mol. Its IUPAC name is 2-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide.

Molecular Properties

Compound Name2-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide
PubChem CID10575391
Molecular FormulaC20H17Br2NO
Molecular Weight447.17 g/mol
Exact Mass444.97
IUPAC Name2-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide
SMILESOc1ccccc1/C=C/c1cc[n+](Cc2ccccc2Br)cc1.[Br-]
InChIInChI=1S/C20H16BrNO.BrH/c21-19-7-3-1-6-18(19)15-22-13-11-16(12-14-22)9-10-17-5-2-4-8-20(17)23;/h1-14H,15H2;1H
InChIKeyTYDLOERDGNALLQ-UHFFFAOYSA-N
XLogP1.66
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.17
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide?
The IUPAC name of 2-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide (CID 10575391) is 2-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide.
What is the SMILES notation for 2-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide?
The canonical SMILES for 2-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide is Oc1ccccc1/C=C/c1cc[n+](Cc2ccccc2Br)cc1.[Br-].
What is the InChIKey of 2-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide?
The InChIKey is TYDLOERDGNALLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO.BrH/c21-19-7-3-1-6-18(19)15-22-13-11-16(12-14-22)9-10-17-5-2-4-8-20(17)23;/h1-14H,15H2;1H.
What are the key properties of 2-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide?
2-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide has a molecular weight of 447.17 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide is sourced from PubChem (CID 10575391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).