1-(2-benzylbutyl)pyridin-1-ium;sulfuric acid

C16H22NO4S+ — CID 70624036

IUPAC1-(2-benzylbutyl)pyridin-1-ium;sulfuric acid
SMILESCCC(Cc1ccccc1)C[n+]1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C16H20N.H2O4S/c1-2-15(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17;1-5(2,3)4/h3-12,15H,2,13-14H2,1H3;(H2,1,2,3,4)/q+1;
InChIKeyXACPZUPJUUACTF-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.59
Rot. Bonds5

About 1-(2-benzylbutyl)pyridin-1-ium;sulfuric acid

1-(2-benzylbutyl)pyridin-1-ium;sulfuric acid (PubChem CID 70624036) has the molecular formula C16H22NO4S+ and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-(2-benzylbutyl)pyridin-1-ium;sulfuric acid.

Molecular Properties

Compound Name1-(2-benzylbutyl)pyridin-1-ium;sulfuric acid
PubChem CID70624036
Molecular FormulaC16H22NO4S+
Molecular Weight324.42 g/mol
Exact Mass324.13
IUPAC Name1-(2-benzylbutyl)pyridin-1-ium;sulfuric acid
SMILESCCC(Cc1ccccc1)C[n+]1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C16H20N.H2O4S/c1-2-15(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17;1-5(2,3)4/h3-12,15H,2,13-14H2,1H3;(H2,1,2,3,4)/q+1;
InChIKeyXACPZUPJUUACTF-UHFFFAOYSA-N
XLogP2.59
TPSA78.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethylbutylbenzene;methane
CID 158777195
2-benzylbutane-1-sulfonamide
CID 68809257
3-benzylpentanoic acid
CID 57185920
λ2-plumbane;bis((2S)-1-phenylpropan-2-amine);sulfuric acid
CID 173242520
(2R)-2-benzylbutan-1-amine
CID 42325983
(2-benzyl-3-hydroxypropyl) methanesulfonate
CID 22447796
3-benzyl-2-fluoropentanoic acid
CID 81357340
hydrogen peroxide;1-phenylbutan-2-ylbenzene
CID 19777291
3-benzyl-1-cyclopropylpentan-1-one
CID 142258959
methanesulfonic acid;1-phenylpropan-2-amine
CID 173025540
hydron;bis(3-pyridin-1-ium-1-ylpropane-1,2-diol);sulfuric acid
CID 173439490
methanesulfonic acid;(2S)-1-phenylpropan-2-amine
CID 87182702

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylbutyl)pyridin-1-ium;sulfuric acid?
The IUPAC name of 1-(2-benzylbutyl)pyridin-1-ium;sulfuric acid (CID 70624036) is 1-(2-benzylbutyl)pyridin-1-ium;sulfuric acid.
What is the SMILES notation for 1-(2-benzylbutyl)pyridin-1-ium;sulfuric acid?
The canonical SMILES for 1-(2-benzylbutyl)pyridin-1-ium;sulfuric acid is CCC(Cc1ccccc1)C[n+]1ccccc1.O=S(=O)(O)O.
What is the InChIKey of 1-(2-benzylbutyl)pyridin-1-ium;sulfuric acid?
The InChIKey is XACPZUPJUUACTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N.H2O4S/c1-2-15(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17;1-5(2,3)4/h3-12,15H,2,13-14H2,1H3;(H2,1,2,3,4)/q+1;.
What are the key properties of 1-(2-benzylbutyl)pyridin-1-ium;sulfuric acid?
1-(2-benzylbutyl)pyridin-1-ium;sulfuric acid has a molecular weight of 324.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylbutyl)pyridin-1-ium;sulfuric acid is sourced from PubChem (CID 70624036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).