2-dodecyl-1-(2-methylprop-2-enyl)pyridin-1-ium

C21H36N+ — CID 155211369

IUPAC2-dodecyl-1-(2-methylprop-2-enyl)pyridin-1-ium
SMILESC=C(C)C[n+]1ccccc1CCCCCCCCCCCC
InChIInChI=1S/C21H36N/c1-4-5-6-7-8-9-10-11-12-13-16-21-17-14-15-18-22(21)19-20(2)3/h14-15,17-18H,2,4-13,16,19H2,1,3H3/q+1
InChIKeyZARQAWCWJBDDNR-UHFFFAOYSA-N
MW302.53 g/mol
LogP6.01
Rot. Bonds13

About 2-dodecyl-1-(2-methylprop-2-enyl)pyridin-1-ium

2-dodecyl-1-(2-methylprop-2-enyl)pyridin-1-ium (PubChem CID 155211369) has the molecular formula C21H36N+ and a molecular weight of 302.53 g/mol. Its IUPAC name is 2-dodecyl-1-(2-methylprop-2-enyl)pyridin-1-ium.

Molecular Properties

Compound Name2-dodecyl-1-(2-methylprop-2-enyl)pyridin-1-ium
PubChem CID155211369
Molecular FormulaC21H36N+
Molecular Weight302.53 g/mol
Exact Mass302.28
IUPAC Name2-dodecyl-1-(2-methylprop-2-enyl)pyridin-1-ium
SMILESC=C(C)C[n+]1ccccc1CCCCCCCCCCCC
InChIInChI=1S/C21H36N/c1-4-5-6-7-8-9-10-11-12-13-16-21-17-14-15-18-22(21)19-20(2)3/h14-15,17-18H,2,4-13,16,19H2,1,3H3/q+1
InChIKeyZARQAWCWJBDDNR-UHFFFAOYSA-N
XLogP6.01
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.53
LogP ≤ 56.01
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-ethylpyridin-1-ium
CID 86100946
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
1-butyl-2-hexylpyridin-1-ium
CID 69233068
2-pentyl-1-[12-(2-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium
CID 24865578
2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
CID 175685303
1-decyl-2-octylpyridin-1-ium chloride
CID 67784709
1-prop-2-enyl-2-tetradecylpyridin-1-ium bromide
CID 70630635
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-heptyl-2-propylpyridin-1-ium fluoride
CID 171570135
1-methyl-2-tetradecylpyridin-1-ium bromide
CID 57359904

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-1-(2-methylprop-2-enyl)pyridin-1-ium?
The IUPAC name of 2-dodecyl-1-(2-methylprop-2-enyl)pyridin-1-ium (CID 155211369) is 2-dodecyl-1-(2-methylprop-2-enyl)pyridin-1-ium.
What is the SMILES notation for 2-dodecyl-1-(2-methylprop-2-enyl)pyridin-1-ium?
The canonical SMILES for 2-dodecyl-1-(2-methylprop-2-enyl)pyridin-1-ium is C=C(C)C[n+]1ccccc1CCCCCCCCCCCC.
What is the InChIKey of 2-dodecyl-1-(2-methylprop-2-enyl)pyridin-1-ium?
The InChIKey is ZARQAWCWJBDDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N/c1-4-5-6-7-8-9-10-11-12-13-16-21-17-14-15-18-22(21)19-20(2)3/h14-15,17-18H,2,4-13,16,19H2,1,3H3/q+1.
What are the key properties of 2-dodecyl-1-(2-methylprop-2-enyl)pyridin-1-ium?
2-dodecyl-1-(2-methylprop-2-enyl)pyridin-1-ium has a molecular weight of 302.53 g/mol, XLogP of 6.01, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-1-(2-methylprop-2-enyl)pyridin-1-ium is sourced from PubChem (CID 155211369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).