carboxymethyl(trimethyl)azanium;3-hydroxypropyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium

C13H32N2O7S+2 — CID 173287964

IUPACcarboxymethyl(trimethyl)azanium;3-hydroxypropyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
SMILESC[N+](C)(C)CC(=O)O.C[N+](C)(CCCO)CC(O)CS(=O)(=O)O
InChIInChI=1S/C8H19NO5S.C5H11NO2/c1-9(2,4-3-5-10)6-8(11)7-15(12,13)14;1-6(2,3)4-5(7)8/h8,10-11H,3-7H2,1-2H3;4H2,1-3H3/p+2
InChIKeyQQTVADWPDVIKLH-UHFFFAOYSA-P
MW360.47 g/mol
LogP-1.53
Rot. Bonds9

About carboxymethyl(trimethyl)azanium;3-hydroxypropyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium

carboxymethyl(trimethyl)azanium;3-hydroxypropyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium (PubChem CID 173287964) has the molecular formula C13H32N2O7S+2 and a molecular weight of 360.47 g/mol. Its IUPAC name is carboxymethyl(trimethyl)azanium;3-hydroxypropyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium.

Molecular Properties

Compound Namecarboxymethyl(trimethyl)azanium;3-hydroxypropyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
PubChem CID173287964
Molecular FormulaC13H32N2O7S+2
Molecular Weight360.47 g/mol
Exact Mass360.19
IUPAC Namecarboxymethyl(trimethyl)azanium;3-hydroxypropyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
SMILESC[N+](C)(C)CC(=O)O.C[N+](C)(CCCO)CC(O)CS(=O)(=O)O
InChIInChI=1S/C8H19NO5S.C5H11NO2/c1-9(2,4-3-5-10)6-8(11)7-15(12,13)14;1-6(2,3)4-5(7)8/h8,10-11H,3-7H2,1-2H3;4H2,1-3H3/p+2
InChIKeyQQTVADWPDVIKLH-UHFFFAOYSA-P
XLogP-1.53
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
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'}

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Related Compounds

(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(pentylamino)propyl]azanium
CID 87688823
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 88775284
bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium;carboxymethyl(trimethyl)azanium
CID 146597852
carboxymethyl-(10-hydroxydecyl)-dimethylazanium
CID 54427738
carboxymethyl-(2-hydroxyethyl)-(2-hydroxytetradecyl)-methylazanium
CID 101399726
3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 172838787
[(3R)-3-carboxy-3-hydroxypropyl]-trimethylazanium;carboxymethyl(trimethyl)azanium
CID 173359091
2-hydroxyethyl-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium
CID 163324432
3-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 88774237
2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium
CID 88681848
carboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium
CID 19797980
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473

Frequently Asked Questions

What is the IUPAC name of carboxymethyl(trimethyl)azanium;3-hydroxypropyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium?
The IUPAC name of carboxymethyl(trimethyl)azanium;3-hydroxypropyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium (CID 173287964) is carboxymethyl(trimethyl)azanium;3-hydroxypropyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium.
What is the SMILES notation for carboxymethyl(trimethyl)azanium;3-hydroxypropyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium?
The canonical SMILES for carboxymethyl(trimethyl)azanium;3-hydroxypropyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium is C[N+](C)(C)CC(=O)O.C[N+](C)(CCCO)CC(O)CS(=O)(=O)O.
What is the InChIKey of carboxymethyl(trimethyl)azanium;3-hydroxypropyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium?
The InChIKey is QQTVADWPDVIKLH-UHFFFAOYSA-P. The full InChI is InChI=1S/C8H19NO5S.C5H11NO2/c1-9(2,4-3-5-10)6-8(11)7-15(12,13)14;1-6(2,3)4-5(7)8/h8,10-11H,3-7H2,1-2H3;4H2,1-3H3/p+2.
What are the key properties of carboxymethyl(trimethyl)azanium;3-hydroxypropyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium?
carboxymethyl(trimethyl)azanium;3-hydroxypropyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium has a molecular weight of 360.47 g/mol, XLogP of -1.53, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl(trimethyl)azanium;3-hydroxypropyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium is sourced from PubChem (CID 173287964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).