[4-(sulfomethyl)pyrrolidin-3-yl]methanesulfonic acid;2-(trimethylazaniumyl)acetate

C11H24N2O8S2 — CID 173332854

IUPAC[4-(sulfomethyl)pyrrolidin-3-yl]methanesulfonic acid;2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)CC(=O)[O-].O=S(=O)(O)CC1CNCC1CS(=O)(=O)O
InChIInChI=1S/C6H13NO6S2.C5H11NO2/c8-14(9,10)3-5-1-7-2-6(5)4-15(11,12)13;1-6(2,3)4-5(7)8/h5-7H,1-4H2,(H,8,9,10)(H,11,12,13);4H2,1-3H3
InChIKeyKOUMCFWUUBNQRP-UHFFFAOYSA-N
MW376.45 g/mol
LogP-2.96
Rot. Bonds6

About [4-(sulfomethyl)pyrrolidin-3-yl]methanesulfonic acid;2-(trimethylazaniumyl)acetate

[4-(sulfomethyl)pyrrolidin-3-yl]methanesulfonic acid;2-(trimethylazaniumyl)acetate (PubChem CID 173332854) has the molecular formula C11H24N2O8S2 and a molecular weight of 376.45 g/mol. Its IUPAC name is [4-(sulfomethyl)pyrrolidin-3-yl]methanesulfonic acid;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name[4-(sulfomethyl)pyrrolidin-3-yl]methanesulfonic acid;2-(trimethylazaniumyl)acetate
PubChem CID173332854
Molecular FormulaC11H24N2O8S2
Molecular Weight376.45 g/mol
Exact Mass376.10
IUPAC Name[4-(sulfomethyl)pyrrolidin-3-yl]methanesulfonic acid;2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)CC(=O)[O-].O=S(=O)(O)CC1CNCC1CS(=O)(=O)O
InChIInChI=1S/C6H13NO6S2.C5H11NO2/c8-14(9,10)3-5-1-7-2-6(5)4-15(11,12)13;1-6(2,3)4-5(7)8/h5-7H,1-4H2,(H,8,9,10)(H,11,12,13);4H2,1-3H3
InChIKeyKOUMCFWUUBNQRP-UHFFFAOYSA-N
XLogP-2.96
TPSA160.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 5-2.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[tri((113C)methyl)azaniumyl]acetate
CID 171379439
azane;2-(trimethylazaniumyl)acetate
CID 19995695
carboxymethyl(trimethyl)azanium;[4-(sulfinomethyl)pyrrolidin-3-yl]methanesulfonate
CID 173394162
dimethylazanium;2-(trimethylazaniumyl)acetate
CID 22558275
formonitrile;2-(trimethylazaniumyl)acetate
CID 173415938
butane;2-(trimethylazaniumyl)acetate
CID 129220851
4-hydroxypyrrolidine-2-carboxylic acid;2-(trimethylazaniumyl)acetate
CID 19098789
CID 135390032
CID 135390032
2,2-bis(hydroxymethyl)propane-1,3-diol;2-(trimethylazaniumyl)acetate
CID 19431176
bis(azetidine-3-carboxylic acid);sulfuric acid
CID 175702403
butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium;2-(trimethylazaniumyl)acetate
CID 23288506
sodium;carboxymethyl(trimethyl)azanium;[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonic acid
CID 173368869

Frequently Asked Questions

What is the IUPAC name of [4-(sulfomethyl)pyrrolidin-3-yl]methanesulfonic acid;2-(trimethylazaniumyl)acetate?
The IUPAC name of [4-(sulfomethyl)pyrrolidin-3-yl]methanesulfonic acid;2-(trimethylazaniumyl)acetate (CID 173332854) is [4-(sulfomethyl)pyrrolidin-3-yl]methanesulfonic acid;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for [4-(sulfomethyl)pyrrolidin-3-yl]methanesulfonic acid;2-(trimethylazaniumyl)acetate?
The canonical SMILES for [4-(sulfomethyl)pyrrolidin-3-yl]methanesulfonic acid;2-(trimethylazaniumyl)acetate is C[N+](C)(C)CC(=O)[O-].O=S(=O)(O)CC1CNCC1CS(=O)(=O)O.
What is the InChIKey of [4-(sulfomethyl)pyrrolidin-3-yl]methanesulfonic acid;2-(trimethylazaniumyl)acetate?
The InChIKey is KOUMCFWUUBNQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO6S2.C5H11NO2/c8-14(9,10)3-5-1-7-2-6(5)4-15(11,12)13;1-6(2,3)4-5(7)8/h5-7H,1-4H2,(H,8,9,10)(H,11,12,13);4H2,1-3H3.
What are the key properties of [4-(sulfomethyl)pyrrolidin-3-yl]methanesulfonic acid;2-(trimethylazaniumyl)acetate?
[4-(sulfomethyl)pyrrolidin-3-yl]methanesulfonic acid;2-(trimethylazaniumyl)acetate has a molecular weight of 376.45 g/mol, XLogP of -2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(sulfomethyl)pyrrolidin-3-yl]methanesulfonic acid;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 173332854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).