2-[4-(2-naphthalen-1-ylethenyl)pyridin-1-ium-1-yl]acetic acid bromide

C19H16BrNO2 — CID 20981637

IUPAC2-[4-(2-naphthalen-1-ylethenyl)pyridin-1-ium-1-yl]acetic acid bromide
SMILESO=C(O)C[n+]1ccc(C=Cc2cccc3ccccc23)cc1.[Br-]
InChIInChI=1S/C19H15NO2.BrH/c21-19(22)14-20-12-10-15(11-13-20)8-9-17-6-3-5-16-4-1-2-7-18(16)17;/h1-13H,14H2;1H
InChIKeyLLWRQHLXMFRHLO-UHFFFAOYSA-N
MW370.25 g/mol
LogP0.39
Rot. Bonds4

About 2-[4-(2-naphthalen-1-ylethenyl)pyridin-1-ium-1-yl]acetic acid bromide

2-[4-(2-naphthalen-1-ylethenyl)pyridin-1-ium-1-yl]acetic acid bromide (PubChem CID 20981637) has the molecular formula C19H16BrNO2 and a molecular weight of 370.25 g/mol. Its IUPAC name is 2-[4-(2-naphthalen-1-ylethenyl)pyridin-1-ium-1-yl]acetic acid bromide.

Molecular Properties

Compound Name2-[4-(2-naphthalen-1-ylethenyl)pyridin-1-ium-1-yl]acetic acid bromide
PubChem CID20981637
Molecular FormulaC19H16BrNO2
Molecular Weight370.25 g/mol
Exact Mass369.04
IUPAC Name2-[4-(2-naphthalen-1-ylethenyl)pyridin-1-ium-1-yl]acetic acid bromide
SMILESO=C(O)C[n+]1ccc(C=Cc2cccc3ccccc23)cc1.[Br-]
InChIInChI=1S/C19H15NO2.BrH/c21-19(22)14-20-12-10-15(11-13-20)8-9-17-6-3-5-16-4-1-2-7-18(16)17;/h1-13H,14H2;1H
InChIKeyLLWRQHLXMFRHLO-UHFFFAOYSA-N
XLogP0.39
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 50.39
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-[2-[2-(2-phenylethenyl)phenyl]ethenyl]naphthalene
CID 71399192
1-[(E)-2-[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]ethenyl]naphthalene
CID 139196261
2-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid
CID 13067982
4-[(E)-2-naphthalen-1-ylethenyl]pyridine
CID 5475238
1-[2-(4-chlorophenyl)ethenyl]naphthalene
CID 85443671
1-[2-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethenyl]naphthalene
CID 54574596
tris[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]phosphane
CID 58942116
(E)-6-naphthalen-1-yl-4-oxohex-5-enoic acid
CID 5357572
1-[2-[2,4,5-tris(2-naphthalen-1-ylethenyl)phenyl]ethenyl]naphthalene
CID 139835020
2-[(E)-2-[1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide
CID 21235860
acetic acid;ethane;bis(1-ethenylnaphthalene)
CID 91317530
1,3-diphenylprop-2-en-1-one;naphthalene-1-carbaldehyde
CID 175310199

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-naphthalen-1-ylethenyl)pyridin-1-ium-1-yl]acetic acid bromide?
The IUPAC name of 2-[4-(2-naphthalen-1-ylethenyl)pyridin-1-ium-1-yl]acetic acid bromide (CID 20981637) is 2-[4-(2-naphthalen-1-ylethenyl)pyridin-1-ium-1-yl]acetic acid bromide.
What is the SMILES notation for 2-[4-(2-naphthalen-1-ylethenyl)pyridin-1-ium-1-yl]acetic acid bromide?
The canonical SMILES for 2-[4-(2-naphthalen-1-ylethenyl)pyridin-1-ium-1-yl]acetic acid bromide is O=C(O)C[n+]1ccc(C=Cc2cccc3ccccc23)cc1.[Br-].
What is the InChIKey of 2-[4-(2-naphthalen-1-ylethenyl)pyridin-1-ium-1-yl]acetic acid bromide?
The InChIKey is LLWRQHLXMFRHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2.BrH/c21-19(22)14-20-12-10-15(11-13-20)8-9-17-6-3-5-16-4-1-2-7-18(16)17;/h1-13H,14H2;1H.
What are the key properties of 2-[4-(2-naphthalen-1-ylethenyl)pyridin-1-ium-1-yl]acetic acid bromide?
2-[4-(2-naphthalen-1-ylethenyl)pyridin-1-ium-1-yl]acetic acid bromide has a molecular weight of 370.25 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-naphthalen-1-ylethenyl)pyridin-1-ium-1-yl]acetic acid bromide is sourced from PubChem (CID 20981637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).