4-(6-methoxy-4-methylquinolin-1-ium-1-yl)butane-1-sulfonic acid

C15H20NO4S+ — CID 23642932

IUPAC4-(6-methoxy-4-methylquinolin-1-ium-1-yl)butane-1-sulfonic acid
SMILESCOc1ccc2c(c1)c(C)cc[n+]2CCCCS(=O)(=O)O
InChIInChI=1S/C15H19NO4S/c1-12-7-9-16(8-3-4-10-21(17,18)19)15-6-5-13(20-2)11-14(12)15/h5-7,9,11H,3-4,8,10H2,1-2H3/p+1
InChIKeyWFIHLAVYNRZZEF-UHFFFAOYSA-O
MW310.40 g/mol
LogP2.11
Rot. Bonds6

About 4-(6-methoxy-4-methylquinolin-1-ium-1-yl)butane-1-sulfonic acid

4-(6-methoxy-4-methylquinolin-1-ium-1-yl)butane-1-sulfonic acid (PubChem CID 23642932) has the molecular formula C15H20NO4S+ and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-(6-methoxy-4-methylquinolin-1-ium-1-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(6-methoxy-4-methylquinolin-1-ium-1-yl)butane-1-sulfonic acid
PubChem CID23642932
Molecular FormulaC15H20NO4S+
Molecular Weight310.40 g/mol
Exact Mass310.11
IUPAC Name4-(6-methoxy-4-methylquinolin-1-ium-1-yl)butane-1-sulfonic acid
SMILESCOc1ccc2c(c1)c(C)cc[n+]2CCCCS(=O)(=O)O
InChIInChI=1S/C15H19NO4S/c1-12-7-9-16(8-3-4-10-21(17,18)19)15-6-5-13(20-2)11-14(12)15/h5-7,9,11H,3-4,8,10H2,1-2H3/p+1
InChIKeyWFIHLAVYNRZZEF-UHFFFAOYSA-O
XLogP2.11
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.11
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'}

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Related Compounds

4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 10692193
3-(7-methoxyisoquinolin-2-ium-2-yl)propane-1-sulfonic acid
CID 123134324
4-methyl-1-[4-(4-methylquinolin-1-ium-1-yl)butyl]quinolin-1-ium
CID 3093348
4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 13169114
3-[2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-6-methylquinolin-1-ium-1-yl]propane-1-sulfonic acid
CID 102139310
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
4-methyl-1-[6-(4-methylquinolin-1-ium-1-yl)hexyl]quinolin-1-ium dibromide
CID 51063224
3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid
CID 88727030
3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonic acid
CID 59946240
3-(2,5-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94698323
3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid
CID 139885461
3-(2,4-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94698324

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-4-methylquinolin-1-ium-1-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(6-methoxy-4-methylquinolin-1-ium-1-yl)butane-1-sulfonic acid (CID 23642932) is 4-(6-methoxy-4-methylquinolin-1-ium-1-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(6-methoxy-4-methylquinolin-1-ium-1-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(6-methoxy-4-methylquinolin-1-ium-1-yl)butane-1-sulfonic acid is COc1ccc2c(c1)c(C)cc[n+]2CCCCS(=O)(=O)O.
What is the InChIKey of 4-(6-methoxy-4-methylquinolin-1-ium-1-yl)butane-1-sulfonic acid?
The InChIKey is WFIHLAVYNRZZEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19NO4S/c1-12-7-9-16(8-3-4-10-21(17,18)19)15-6-5-13(20-2)11-14(12)15/h5-7,9,11H,3-4,8,10H2,1-2H3/p+1.
What are the key properties of 4-(6-methoxy-4-methylquinolin-1-ium-1-yl)butane-1-sulfonic acid?
4-(6-methoxy-4-methylquinolin-1-ium-1-yl)butane-1-sulfonic acid has a molecular weight of 310.40 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-4-methylquinolin-1-ium-1-yl)butane-1-sulfonic acid is sourced from PubChem (CID 23642932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).