ethyl-dimethyl-(1-sulfopropyl)azanium hydroxide

C7H19NO4S — CID 174780977

IUPACethyl-dimethyl-(1-sulfopropyl)azanium hydroxide
SMILESCCC([N+](C)(C)CC)S(=O)(=O)O.[OH-]
InChIInChI=1S/C7H17NO3S.H2O/c1-5-7(12(9,10)11)8(3,4)6-2;/h7H,5-6H2,1-4H3;1H2
InChIKeyAQFSYSXROCHOEG-UHFFFAOYSA-N
MW213.30 g/mol
LogP0.53
Rot. Bonds4

About ethyl-dimethyl-(1-sulfopropyl)azanium hydroxide

ethyl-dimethyl-(1-sulfopropyl)azanium hydroxide (PubChem CID 174780977) has the molecular formula C7H19NO4S and a molecular weight of 213.30 g/mol. Its IUPAC name is ethyl-dimethyl-(1-sulfopropyl)azanium hydroxide.

Molecular Properties

Compound Nameethyl-dimethyl-(1-sulfopropyl)azanium hydroxide
PubChem CID174780977
Molecular FormulaC7H19NO4S
Molecular Weight213.30 g/mol
Exact Mass213.10
IUPAC Nameethyl-dimethyl-(1-sulfopropyl)azanium hydroxide
SMILESCCC([N+](C)(C)CC)S(=O)(=O)O.[OH-]
InChIInChI=1S/C7H17NO3S.H2O/c1-5-7(12(9,10)11)8(3,4)6-2;/h7H,5-6H2,1-4H3;1H2
InChIKeyAQFSYSXROCHOEG-UHFFFAOYSA-N
XLogP0.53
TPSA84.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

benzyl-dimethyl-(1-sulfopropyl)azanium
CID 121335180
methanesulfonic acid;triethyl(methyl)azanium
CID 87743130
(2R)-butane-2-sulfonic acid
CID 46398806
sulfuric acid;triethyl(methyl)phosphanium
CID 174902291
CID 87069248
CID 87069248
CID 172802604
CID 172802604
hydroxy(propyl)sulfamic acid
CID 54563366
bis[diethyl(methyl)azaniumyl]methyl-ethyl-dimethylazanium
CID 59309258
triethyl(sulfo)azanium
CID 54129973
(4S)-4-methylhexane-3-sulfonic acid
CID 118543691
1-hydrazinylpropane-1-sulfonic acid
CID 15566458
4-methylhexane-3-sulfonic acid
CID 175310277

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-(1-sulfopropyl)azanium hydroxide?
The IUPAC name of ethyl-dimethyl-(1-sulfopropyl)azanium hydroxide (CID 174780977) is ethyl-dimethyl-(1-sulfopropyl)azanium hydroxide.
What is the SMILES notation for ethyl-dimethyl-(1-sulfopropyl)azanium hydroxide?
The canonical SMILES for ethyl-dimethyl-(1-sulfopropyl)azanium hydroxide is CCC([N+](C)(C)CC)S(=O)(=O)O.[OH-].
What is the InChIKey of ethyl-dimethyl-(1-sulfopropyl)azanium hydroxide?
The InChIKey is AQFSYSXROCHOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S.H2O/c1-5-7(12(9,10)11)8(3,4)6-2;/h7H,5-6H2,1-4H3;1H2.
What are the key properties of ethyl-dimethyl-(1-sulfopropyl)azanium hydroxide?
ethyl-dimethyl-(1-sulfopropyl)azanium hydroxide has a molecular weight of 213.30 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-(1-sulfopropyl)azanium hydroxide is sourced from PubChem (CID 174780977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).