2-[(E)-2-[1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide

C22H20BrNO — CID 21235860

IUPAC2-[(E)-2-[1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide
SMILESOc1ccccc1/C=C/c1cc[n+](C/C=C/c2ccccc2)cc1.[Br-]
InChIInChI=1S/C22H19NO.BrH/c24-22-11-5-4-10-21(22)13-12-20-14-17-23(18-15-20)16-6-9-19-7-2-1-3-8-19;/h1-15,17-18H,16H2;1H/b9-6+;
InChIKeyLLMGYVOYYHXYIQ-MLBSPLJJSA-N
MW394.31 g/mol
LogP1.57
Rot. Bonds5

About 2-[(E)-2-[1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide

2-[(E)-2-[1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide (PubChem CID 21235860) has the molecular formula C22H20BrNO and a molecular weight of 394.31 g/mol. Its IUPAC name is 2-[(E)-2-[1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide.

Molecular Properties

Compound Name2-[(E)-2-[1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide
PubChem CID21235860
Molecular FormulaC22H20BrNO
Molecular Weight394.31 g/mol
Exact Mass393.07
IUPAC Name2-[(E)-2-[1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide
SMILESOc1ccccc1/C=C/c1cc[n+](C/C=C/c2ccccc2)cc1.[Br-]
InChIInChI=1S/C22H19NO.BrH/c24-22-11-5-4-10-21(22)13-12-20-14-17-23(18-15-20)16-6-9-19-7-2-1-3-8-19;/h1-15,17-18H,16H2;1H/b9-6+;
InChIKeyLLMGYVOYYHXYIQ-MLBSPLJJSA-N
XLogP1.57
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 51.57
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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Related Compounds

1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide
CID 171336477
(NE)-N-[[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide
CID 172959662
2-[(E)-2-[1-[(2-bromophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide
CID 10575391
2-(2-phenylethenyl)phenol;phosphoric acid
CID 67814298
methanol;2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide
CID 139055816
4-[(E)-2-phenylethenyl]-1-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium
CID 100917336
2-[4-(2-naphthalen-1-ylethenyl)pyridin-1-ium-1-yl]acetic acid bromide
CID 20981637
bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane
CID 68618408
2-(2-phenylethenyl)benzene-1,4-diol
CID 54196246
2-chloro-3-(2-phenylethenyl)phenol
CID 70555314
4-[(E)-2-(1-prop-2-enylpyridin-1-ium-4-yl)ethenyl]phenol bromide
CID 66868635
2-[[4-(2-phenylethenyl)phenyl]iminomethyl]phenol
CID 3812353

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide?
The IUPAC name of 2-[(E)-2-[1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide (CID 21235860) is 2-[(E)-2-[1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide.
What is the SMILES notation for 2-[(E)-2-[1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide?
The canonical SMILES for 2-[(E)-2-[1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide is Oc1ccccc1/C=C/c1cc[n+](C/C=C/c2ccccc2)cc1.[Br-].
What is the InChIKey of 2-[(E)-2-[1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide?
The InChIKey is LLMGYVOYYHXYIQ-MLBSPLJJSA-N. The full InChI is InChI=1S/C22H19NO.BrH/c24-22-11-5-4-10-21(22)13-12-20-14-17-23(18-15-20)16-6-9-19-7-2-1-3-8-19;/h1-15,17-18H,16H2;1H/b9-6+;.
What are the key properties of 2-[(E)-2-[1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide?
2-[(E)-2-[1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide has a molecular weight of 394.31 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide is sourced from PubChem (CID 21235860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).