(1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide

C21H34BrNO2 — CID 158966140

IUPAC(1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide
SMILESC=CC(=O)Oc1cccc[n+]1CCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C21H34NO2.BrH/c1-3-5-6-7-8-9-10-11-12-13-15-18-22-19-16-14-17-20(22)24-21(23)4-2;/h4,14,16-17,19H,2-3,5-13,15,18H2,1H3;1H/q+1;/p-1
InChIKeyJZCDBWLPRHUSNO-UHFFFAOYSA-M
MW412.41 g/mol
LogP2.38
Rot. Bonds14

About (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide

(1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide (PubChem CID 158966140) has the molecular formula C21H34BrNO2 and a molecular weight of 412.41 g/mol. Its IUPAC name is (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide.

Molecular Properties

Compound Name(1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide
PubChem CID158966140
Molecular FormulaC21H34BrNO2
Molecular Weight412.41 g/mol
Exact Mass411.18
IUPAC Name(1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide
SMILESC=CC(=O)Oc1cccc[n+]1CCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C21H34NO2.BrH/c1-3-5-6-7-8-9-10-11-12-13-15-18-22-19-16-14-17-20(22)24-21(23)4-2;/h4,14,16-17,19H,2-3,5-13,15,18H2,1H3;1H/q+1;/p-1
InChIKeyJZCDBWLPRHUSNO-UHFFFAOYSA-M
XLogP2.38
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.38
H-Bond Donors ≤ 50
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

1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide
CID 174628821
1-hexylpyridin-1-ium-2-amine
CID 12924167
(2-hexadecylphenyl) prop-2-enoate
CID 141143244
[dodecyl(phenyl)silyl] prop-2-enoate
CID 123891276
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
2-ethyl-1-hexylpyridin-1-ium acetate
CID 171570105
2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
CID 175685303
1-butyl-2-ethenylpyridin-1-ium bromide
CID 23440086
1-(1-hexadecylpyridin-1-ium-2-yl)hexadecan-2-one
CID 66697224
2-bromo-1-octadecylpyridin-1-ium
CID 159905409
1-dodecyl-2-ethylpyridin-1-ium
CID 57483554

Frequently Asked Questions

What is the IUPAC name of (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide?
The IUPAC name of (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide (CID 158966140) is (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide.
What is the SMILES notation for (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide?
The canonical SMILES for (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide is C=CC(=O)Oc1cccc[n+]1CCCCCCCCCCCCC.[Br-].
What is the InChIKey of (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide?
The InChIKey is JZCDBWLPRHUSNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H34NO2.BrH/c1-3-5-6-7-8-9-10-11-12-13-15-18-22-19-16-14-17-20(22)24-21(23)4-2;/h4,14,16-17,19H,2-3,5-13,15,18H2,1H3;1H/q+1;/p-1.
What are the key properties of (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide?
(1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide has a molecular weight of 412.41 g/mol, XLogP of 2.38, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tridecylpyridin-1-ium-2-yl) prop-2-enoate bromide is sourced from PubChem (CID 158966140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).