bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium;carboxymethyl(trimethyl)azanium

C13H32N2O7S+2 — CID 146597852

IUPACbis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium;carboxymethyl(trimethyl)azanium
SMILESC[N+](C)(C)CC(=O)O.C[N+](CCO)(CCO)CCCS(=O)(=O)O
InChIInChI=1S/C8H19NO5S.C5H11NO2/c1-9(4-6-10,5-7-11)3-2-8-15(12,13)14;1-6(2,3)4-5(7)8/h10-11H,2-8H2,1H3;4H2,1-3H3/p+2
InChIKeyRFCBRRQNCZIKSU-UHFFFAOYSA-P
MW360.47 g/mol
LogP-1.53
Rot. Bonds10

About bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium;carboxymethyl(trimethyl)azanium

bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium;carboxymethyl(trimethyl)azanium (PubChem CID 146597852) has the molecular formula C13H32N2O7S+2 and a molecular weight of 360.47 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium;carboxymethyl(trimethyl)azanium.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium;carboxymethyl(trimethyl)azanium
PubChem CID146597852
Molecular FormulaC13H32N2O7S+2
Molecular Weight360.47 g/mol
Exact Mass360.19
IUPAC Namebis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium;carboxymethyl(trimethyl)azanium
SMILESC[N+](C)(C)CC(=O)O.C[N+](CCO)(CCO)CCCS(=O)(=O)O
InChIInChI=1S/C8H19NO5S.C5H11NO2/c1-9(4-6-10,5-7-11)3-2-8-15(12,13)14;1-6(2,3)4-5(7)8/h10-11H,2-8H2,1H3;4H2,1-3H3/p+2
InChIKeyRFCBRRQNCZIKSU-UHFFFAOYSA-P
XLogP-1.53
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 5-1.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium;carboxymethyl(trimethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium
CID 53495195
butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium;2-(trimethylazaniumyl)acetate
CID 23288506
carboxymethyl(trimethyl)azanium;3-hydroxypropyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
CID 173287964
2-hydroxyethyl-methyl-(3-sulfopropyl)-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
CID 139595259
10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide
CID 54607801
carboxymethyl(trimethyl)azanium;3-(3-formylpyridin-1-ium-1-yl)propane-1-sulfonic acid
CID 173099457
ethyl-dimethyl-(3-sulfopropyl)azanium hydroxide
CID 22486480
dimethyl-propan-2-yl-(3-sulfopropyl)azanium
CID 163820241
bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate
CID 175018005
dimethyl-(3-sulfopropyl)-(3-trimethylsilylpropyl)azanium
CID 160815943
(4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
CID 122550419
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium;carboxymethyl(trimethyl)azanium?
The IUPAC name of bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium;carboxymethyl(trimethyl)azanium (CID 146597852) is bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium;carboxymethyl(trimethyl)azanium.
What is the SMILES notation for bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium;carboxymethyl(trimethyl)azanium?
The canonical SMILES for bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium;carboxymethyl(trimethyl)azanium is C[N+](C)(C)CC(=O)O.C[N+](CCO)(CCO)CCCS(=O)(=O)O.
What is the InChIKey of bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium;carboxymethyl(trimethyl)azanium?
The InChIKey is RFCBRRQNCZIKSU-UHFFFAOYSA-P. The full InChI is InChI=1S/C8H19NO5S.C5H11NO2/c1-9(4-6-10,5-7-11)3-2-8-15(12,13)14;1-6(2,3)4-5(7)8/h10-11H,2-8H2,1H3;4H2,1-3H3/p+2.
What are the key properties of bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium;carboxymethyl(trimethyl)azanium?
bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium;carboxymethyl(trimethyl)azanium has a molecular weight of 360.47 g/mol, XLogP of -1.53, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium;carboxymethyl(trimethyl)azanium is sourced from PubChem (CID 146597852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).