(E)-3-(1-hexadecylpyridin-1-ium-4-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one bromide

C30H44BrNO2 — CID 10885942

IUPAC(E)-3-(1-hexadecylpyridin-1-ium-4-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one bromide
SMILESCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/C(=O)c2cccc(O)c2)cc1.[Br-]
InChIInChI=1S/C30H43NO2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-31-24-21-27(22-25-31)19-20-30(33)28-17-16-18-29(32)26-28;/h16-22,24-26H,2-15,23H2,1H3;1H/b20-19+;
InChIKeyTVMUJPZPLGPMGO-RZLHGTIFSA-N
MW530.59 g/mol
LogP5.06
Rot. Bonds18

About (E)-3-(1-hexadecylpyridin-1-ium-4-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one bromide

(E)-3-(1-hexadecylpyridin-1-ium-4-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one bromide (PubChem CID 10885942) has the molecular formula C30H44BrNO2 and a molecular weight of 530.59 g/mol. Its IUPAC name is (E)-3-(1-hexadecylpyridin-1-ium-4-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one bromide.

Molecular Properties

Compound Name(E)-3-(1-hexadecylpyridin-1-ium-4-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one bromide
PubChem CID10885942
Molecular FormulaC30H44BrNO2
Molecular Weight530.59 g/mol
Exact Mass529.26
IUPAC Name(E)-3-(1-hexadecylpyridin-1-ium-4-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one bromide
SMILESCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/C(=O)c2cccc(O)c2)cc1.[Br-]
InChIInChI=1S/C30H43NO2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-31-24-21-27(22-25-31)19-20-30(33)28-17-16-18-29(32)26-28;/h16-22,24-26H,2-15,23H2,1H3;1H/b20-19+;
InChIKeyTVMUJPZPLGPMGO-RZLHGTIFSA-N
XLogP5.06
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-dodecylpyridin-1-ium-3-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
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(E)-1-(3-hydroxyphenyl)-3-phenylprop-2-en-1-one
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4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol
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(E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 71593856
1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 44630420
1-(3-hexadecylphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 57295577
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
(Z)-1-(3-hydroxyphenyl)non-1-en-3-one
CID 92528645
1-(3-hexadecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 54075076
3-(4-methylsulfanylphenyl)-1-(3-octylphenyl)prop-2-en-1-one
CID 54328491
[3-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132575794
(E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one
CID 70379750

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-hexadecylpyridin-1-ium-4-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one bromide?
The IUPAC name of (E)-3-(1-hexadecylpyridin-1-ium-4-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one bromide (CID 10885942) is (E)-3-(1-hexadecylpyridin-1-ium-4-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one bromide.
What is the SMILES notation for (E)-3-(1-hexadecylpyridin-1-ium-4-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one bromide?
The canonical SMILES for (E)-3-(1-hexadecylpyridin-1-ium-4-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one bromide is CCCCCCCCCCCCCCCC[n+]1ccc(/C=C/C(=O)c2cccc(O)c2)cc1.[Br-].
What is the InChIKey of (E)-3-(1-hexadecylpyridin-1-ium-4-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one bromide?
The InChIKey is TVMUJPZPLGPMGO-RZLHGTIFSA-N. The full InChI is InChI=1S/C30H43NO2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-31-24-21-27(22-25-31)19-20-30(33)28-17-16-18-29(32)26-28;/h16-22,24-26H,2-15,23H2,1H3;1H/b20-19+;.
What are the key properties of (E)-3-(1-hexadecylpyridin-1-ium-4-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one bromide?
(E)-3-(1-hexadecylpyridin-1-ium-4-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one bromide has a molecular weight of 530.59 g/mol, XLogP of 5.06, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-hexadecylpyridin-1-ium-4-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one bromide is sourced from PubChem (CID 10885942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).