1-dodecyl-3-propylpyridin-1-ium chloride

C20H36ClN — CID 171570452

IUPAC1-dodecyl-3-propylpyridin-1-ium chloride
SMILESCCCCCCCCCCCC[n+]1cccc(CCC)c1.[Cl-]
InChIInChI=1S/C20H36N.ClH/c1-3-5-6-7-8-9-10-11-12-13-17-21-18-14-16-20(19-21)15-4-2;/h14,16,18-19H,3-13,15,17H2,1-2H3;1H/q+1;/p-1
InChIKeyYCLIZINXVOSQLF-UHFFFAOYSA-M
MW325.97 g/mol
LogP2.85
Rot. Bonds13

About 1-dodecyl-3-propylpyridin-1-ium chloride

1-dodecyl-3-propylpyridin-1-ium chloride (PubChem CID 171570452) has the molecular formula C20H36ClN and a molecular weight of 325.97 g/mol. Its IUPAC name is 1-dodecyl-3-propylpyridin-1-ium chloride.

Molecular Properties

Compound Name1-dodecyl-3-propylpyridin-1-ium chloride
PubChem CID171570452
Molecular FormulaC20H36ClN
Molecular Weight325.97 g/mol
Exact Mass325.25
IUPAC Name1-dodecyl-3-propylpyridin-1-ium chloride
SMILESCCCCCCCCCCCC[n+]1cccc(CCC)c1.[Cl-]
InChIInChI=1S/C20H36N.ClH/c1-3-5-6-7-8-9-10-11-12-13-17-21-18-14-16-20(19-21)15-4-2;/h14,16,18-19H,3-13,15,17H2,1-2H3;1H/q+1;/p-1
InChIKeyYCLIZINXVOSQLF-UHFFFAOYSA-M
XLogP2.85
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.97
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-octyl-3-propylpyridin-1-ium cyanide
CID 171571382
3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131
3-butyl-1-heptylpyridin-1-ium
CID 69397498

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-propylpyridin-1-ium chloride?
The IUPAC name of 1-dodecyl-3-propylpyridin-1-ium chloride (CID 171570452) is 1-dodecyl-3-propylpyridin-1-ium chloride.
What is the SMILES notation for 1-dodecyl-3-propylpyridin-1-ium chloride?
The canonical SMILES for 1-dodecyl-3-propylpyridin-1-ium chloride is CCCCCCCCCCCC[n+]1cccc(CCC)c1.[Cl-].
What is the InChIKey of 1-dodecyl-3-propylpyridin-1-ium chloride?
The InChIKey is YCLIZINXVOSQLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H36N.ClH/c1-3-5-6-7-8-9-10-11-12-13-17-21-18-14-16-20(19-21)15-4-2;/h14,16,18-19H,3-13,15,17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-dodecyl-3-propylpyridin-1-ium chloride?
1-dodecyl-3-propylpyridin-1-ium chloride has a molecular weight of 325.97 g/mol, XLogP of 2.85, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-propylpyridin-1-ium chloride is sourced from PubChem (CID 171570452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).