1-dodecylpyridin-1-ium;hydrogen sulfate

C17H31NO4S — CID 22237174

IUPAC1-dodecylpyridin-1-ium;hydrogen sulfate
SMILESCCCCCCCCCCCC[n+]1ccccc1.O=S(=O)([O-])O
InChIInChI=1S/C17H30N.H2O4S/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-5(2,3)4/h11,13-14,16-17H,2-10,12,15H2,1H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyIQDVXXOBJULTFE-UHFFFAOYSA-M
MW345.50 g/mol
LogP3.90
Rot. Bonds11

About 1-dodecylpyridin-1-ium;hydrogen sulfate

1-dodecylpyridin-1-ium;hydrogen sulfate (PubChem CID 22237174) has the molecular formula C17H31NO4S and a molecular weight of 345.50 g/mol. Its IUPAC name is 1-dodecylpyridin-1-ium;hydrogen sulfate.

Molecular Properties

Compound Name1-dodecylpyridin-1-ium;hydrogen sulfate
PubChem CID22237174
Molecular FormulaC17H31NO4S
Molecular Weight345.50 g/mol
Exact Mass345.20
IUPAC Name1-dodecylpyridin-1-ium;hydrogen sulfate
SMILESCCCCCCCCCCCC[n+]1ccccc1.O=S(=O)([O-])O
InChIInChI=1S/C17H30N.H2O4S/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-5(2,3)4/h11,13-14,16-17H,2-10,12,15H2,1H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyIQDVXXOBJULTFE-UHFFFAOYSA-M
XLogP3.90
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-dodecylpyridin-1-ium;hydrogen sulfate?
The IUPAC name of 1-dodecylpyridin-1-ium;hydrogen sulfate (CID 22237174) is 1-dodecylpyridin-1-ium;hydrogen sulfate.
What is the SMILES notation for 1-dodecylpyridin-1-ium;hydrogen sulfate?
The canonical SMILES for 1-dodecylpyridin-1-ium;hydrogen sulfate is CCCCCCCCCCCC[n+]1ccccc1.O=S(=O)([O-])O.
What is the InChIKey of 1-dodecylpyridin-1-ium;hydrogen sulfate?
The InChIKey is IQDVXXOBJULTFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H30N.H2O4S/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-5(2,3)4/h11,13-14,16-17H,2-10,12,15H2,1H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 1-dodecylpyridin-1-ium;hydrogen sulfate?
1-dodecylpyridin-1-ium;hydrogen sulfate has a molecular weight of 345.50 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylpyridin-1-ium;hydrogen sulfate is sourced from PubChem (CID 22237174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).