4-chloro-1,2-dimethylquinolin-1-ium;sulfuric acid

C11H13ClNO4S+ — CID 70632360

IUPAC4-chloro-1,2-dimethylquinolin-1-ium;sulfuric acid
SMILESCc1cc(Cl)c2ccccc2[n+]1C.O=S(=O)(O)O
InChIInChI=1S/C11H11ClN.H2O4S/c1-8-7-10(12)9-5-3-4-6-11(9)13(8)2;1-5(2,3)4/h3-7H,1-2H3;(H2,1,2,3,4)/q+1;
InChIKeyAGURSOSABUEMAE-UHFFFAOYSA-N
MW290.75 g/mol
LogP1.97
Rot. Bonds

About 4-chloro-1,2-dimethylquinolin-1-ium;sulfuric acid

4-chloro-1,2-dimethylquinolin-1-ium;sulfuric acid (PubChem CID 70632360) has the molecular formula C11H13ClNO4S+ and a molecular weight of 290.75 g/mol. Its IUPAC name is 4-chloro-1,2-dimethylquinolin-1-ium;sulfuric acid.

Molecular Properties

Compound Name4-chloro-1,2-dimethylquinolin-1-ium;sulfuric acid
PubChem CID70632360
Molecular FormulaC11H13ClNO4S+
Molecular Weight290.75 g/mol
Exact Mass290.02
IUPAC Name4-chloro-1,2-dimethylquinolin-1-ium;sulfuric acid
SMILESCc1cc(Cl)c2ccccc2[n+]1C.O=S(=O)(O)O
InChIInChI=1S/C11H11ClN.H2O4S/c1-8-7-10(12)9-5-3-4-6-11(9)13(8)2;1-5(2,3)4/h3-7H,1-2H3;(H2,1,2,3,4)/q+1;
InChIKeyAGURSOSABUEMAE-UHFFFAOYSA-N
XLogP1.97
TPSA78.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,2-dimethylquinolin-1-ium;sulfuric acid?
The IUPAC name of 4-chloro-1,2-dimethylquinolin-1-ium;sulfuric acid (CID 70632360) is 4-chloro-1,2-dimethylquinolin-1-ium;sulfuric acid.
What is the SMILES notation for 4-chloro-1,2-dimethylquinolin-1-ium;sulfuric acid?
The canonical SMILES for 4-chloro-1,2-dimethylquinolin-1-ium;sulfuric acid is Cc1cc(Cl)c2ccccc2[n+]1C.O=S(=O)(O)O.
What is the InChIKey of 4-chloro-1,2-dimethylquinolin-1-ium;sulfuric acid?
The InChIKey is AGURSOSABUEMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN.H2O4S/c1-8-7-10(12)9-5-3-4-6-11(9)13(8)2;1-5(2,3)4/h3-7H,1-2H3;(H2,1,2,3,4)/q+1;.
What are the key properties of 4-chloro-1,2-dimethylquinolin-1-ium;sulfuric acid?
4-chloro-1,2-dimethylquinolin-1-ium;sulfuric acid has a molecular weight of 290.75 g/mol, XLogP of 1.97, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,2-dimethylquinolin-1-ium;sulfuric acid is sourced from PubChem (CID 70632360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).