dimethyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]-(3-sulfopropyl)azanium

C13H24N2O3S+2 — CID 20671747

IUPACdimethyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]-(3-sulfopropyl)azanium
SMILESCc1cc[n+](CC[N+](C)(C)CCCS(=O)(=O)O)cc1
InChIInChI=1S/C13H23N2O3S/c1-13-5-7-14(8-6-13)9-11-15(2,3)10-4-12-19(16,17)18/h5-8H,4,9-12H2,1-3H3/q+1/p+1
InChIKeyKDTCTQBUVFFFKZ-UHFFFAOYSA-O
MW288.41 g/mol
LogP0.64
Rot. Bonds7

About dimethyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]-(3-sulfopropyl)azanium

dimethyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]-(3-sulfopropyl)azanium (PubChem CID 20671747) has the molecular formula C13H24N2O3S+2 and a molecular weight of 288.41 g/mol. Its IUPAC name is dimethyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]-(3-sulfopropyl)azanium
PubChem CID20671747
Molecular FormulaC13H24N2O3S+2
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Namedimethyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]-(3-sulfopropyl)azanium
SMILESCc1cc[n+](CC[N+](C)(C)CCCS(=O)(=O)O)cc1
InChIInChI=1S/C13H23N2O3S/c1-13-5-7-14(8-6-13)9-11-15(2,3)10-4-12-19(16,17)18/h5-8H,4,9-12H2,1-3H3/q+1/p+1
InChIKeyKDTCTQBUVFFFKZ-UHFFFAOYSA-O
XLogP0.64
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 13169114
trimethyl-[2-[4-[1-(2-sulfoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]azanium
CID 134344418
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
1-butyl-4-methylpyridin-1-ium;hydrogen sulfate
CID 67481189
4-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 10692193
ethyl-dimethyl-(3-sulfopropyl)azanium hydroxide
CID 22486480
(4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
CID 122550419
dimethyl-(3-sulfopropyl)-(3-trimethylsilylpropyl)azanium
CID 160815943
dimethyl-[6-(4-phenylphenyl)hexyl]-(4-sulfobutyl)azanium
CID 11796239
4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 10813744

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]-(3-sulfopropyl)azanium (CID 20671747) is dimethyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]-(3-sulfopropyl)azanium is Cc1cc[n+](CC[N+](C)(C)CCCS(=O)(=O)O)cc1.
What is the InChIKey of dimethyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]-(3-sulfopropyl)azanium?
The InChIKey is KDTCTQBUVFFFKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23N2O3S/c1-13-5-7-14(8-6-13)9-11-15(2,3)10-4-12-19(16,17)18/h5-8H,4,9-12H2,1-3H3/q+1/p+1.
What are the key properties of dimethyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]-(3-sulfopropyl)azanium?
dimethyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]-(3-sulfopropyl)azanium has a molecular weight of 288.41 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 20671747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).