1-prop-2-enyl-2-tetradecylpyridin-1-ium bromide

C22H38BrN — CID 70630635

IUPAC1-prop-2-enyl-2-tetradecylpyridin-1-ium bromide
SMILESC=CC[n+]1ccccc1CCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C22H38N.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-21-23(22)20-4-2;/h4,16-17,19,21H,2-3,5-15,18,20H2,1H3;1H/q+1;/p-1
InChIKeyOBOBHXDXHOWIFI-UHFFFAOYSA-M
MW396.46 g/mol
LogP3.41
Rot. Bonds15

About 1-prop-2-enyl-2-tetradecylpyridin-1-ium bromide

1-prop-2-enyl-2-tetradecylpyridin-1-ium bromide (PubChem CID 70630635) has the molecular formula C22H38BrN and a molecular weight of 396.46 g/mol. Its IUPAC name is 1-prop-2-enyl-2-tetradecylpyridin-1-ium bromide.

Molecular Properties

Compound Name1-prop-2-enyl-2-tetradecylpyridin-1-ium bromide
PubChem CID70630635
Molecular FormulaC22H38BrN
Molecular Weight396.46 g/mol
Exact Mass395.22
IUPAC Name1-prop-2-enyl-2-tetradecylpyridin-1-ium bromide
SMILESC=CC[n+]1ccccc1CCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C22H38N.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-21-23(22)20-4-2;/h4,16-17,19,21H,2-3,5-15,18,20H2,1H3;1H/q+1;/p-1
InChIKeyOBOBHXDXHOWIFI-UHFFFAOYSA-M
XLogP3.41
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
CID 175685303
2-decyl-1-ethylpyridin-1-ium
CID 86100946
1-butyl-2-hexylpyridin-1-ium
CID 69233068
2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium
CID 101475531
2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 102323866
2-pentyl-1-[12-(2-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium
CID 24865578
1-decyl-2-octylpyridin-1-ium chloride
CID 67784709
2-dodecyl-1-(2-methylprop-2-enyl)pyridin-1-ium
CID 155211369
2-butyl-1-dodecylpyridin-1-ium
CID 171570143
1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide
CID 11007274
1-methyl-2-tetradecylpyridin-1-ium bromide
CID 57359904
N-pentyl-1-prop-2-enylpyridin-1-ium-2-amine
CID 89155864

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-2-tetradecylpyridin-1-ium bromide?
The IUPAC name of 1-prop-2-enyl-2-tetradecylpyridin-1-ium bromide (CID 70630635) is 1-prop-2-enyl-2-tetradecylpyridin-1-ium bromide.
What is the SMILES notation for 1-prop-2-enyl-2-tetradecylpyridin-1-ium bromide?
The canonical SMILES for 1-prop-2-enyl-2-tetradecylpyridin-1-ium bromide is C=CC[n+]1ccccc1CCCCCCCCCCCCCC.[Br-].
What is the InChIKey of 1-prop-2-enyl-2-tetradecylpyridin-1-ium bromide?
The InChIKey is OBOBHXDXHOWIFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H38N.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-21-23(22)20-4-2;/h4,16-17,19,21H,2-3,5-15,18,20H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-prop-2-enyl-2-tetradecylpyridin-1-ium bromide?
1-prop-2-enyl-2-tetradecylpyridin-1-ium bromide has a molecular weight of 396.46 g/mol, XLogP of 3.41, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-2-tetradecylpyridin-1-ium bromide is sourced from PubChem (CID 70630635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).