3-[dimethyl(2-oxonioethyl)azaniumyl]propane-1-sulfonate

C7H18NO4S+ — CID 102269415

IUPAC3-[dimethyl(2-oxonioethyl)azaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CC[OH2+])CCCS(=O)(=O)[O-]
InChIInChI=1S/C7H17NO4S/c1-8(2,5-6-9)4-3-7-13(10,11)12/h9H,3-7H2,1-2H3/p+1
InChIKeyCNXPCGBLGHKAIL-UHFFFAOYSA-O
MW212.29 g/mol
LogP-1.28
Rot. Bonds6

About 3-[dimethyl(2-oxonioethyl)azaniumyl]propane-1-sulfonate

3-[dimethyl(2-oxonioethyl)azaniumyl]propane-1-sulfonate (PubChem CID 102269415) has the molecular formula C7H18NO4S+ and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-[dimethyl(2-oxonioethyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl(2-oxonioethyl)azaniumyl]propane-1-sulfonate
PubChem CID102269415
Molecular FormulaC7H18NO4S+
Molecular Weight212.29 g/mol
Exact Mass212.10
IUPAC Name3-[dimethyl(2-oxonioethyl)azaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CC[OH2+])CCCS(=O)(=O)[O-]
InChIInChI=1S/C7H17NO4S/c1-8(2,5-6-9)4-3-7-13(10,11)12/h9H,3-7H2,1-2H3/p+1
InChIKeyCNXPCGBLGHKAIL-UHFFFAOYSA-O
XLogP-1.28
TPSA80.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 5-1.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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

2-(Bis(2-hydroxyethyl)amino)ethanesulphonic acid
CID 73243
1-Propanesulfonic acid, 3-(bis(2-hydroxyethyl)amino)-2-hydroxy-
CID 100210
N-(2-Hydroxyethyl)-N,N-Dimethyl-3-Sulfopropan-1-Aminium
CID 3016020
1-Propanaminium, N-(2-hydroxyethyl)-N,N-dimethyl-3-sulfo-, inner salt
CID 4985784
Sodium 2-(bis(2-hydroxyethyl)amino)ethane-1-sulfonate
CID 23671640
Sodium 2-(dimethylamino)-1-hydroxyethanesulfonate
CID 71607346
2-[2-Hydroxyethyl(methyl)amino]ethanesulfonic acid
CID 13587844
2-Hydroxyethyl-trimethylammonium methanesulfonate
CID 21118267
Bis-hydroxyethylaminoethane sulfonic acid
CID 21932458
3-[N-Bis(hydroxyethyl)amino]-2-hydroxypropansulfonsaure
CID 22262377
N-bis-(hydroxyethyl)-2-aminoethanesulfonic acid
CID 22348500
potassium N,N-bis-(hydroxyethyl)-2-aminoethanesulfonate
CID 58122640

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl(2-oxonioethyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dimethyl(2-oxonioethyl)azaniumyl]propane-1-sulfonate (CID 102269415) is 3-[dimethyl(2-oxonioethyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl(2-oxonioethyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dimethyl(2-oxonioethyl)azaniumyl]propane-1-sulfonate is C[N+](C)(CC[OH2+])CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl(2-oxonioethyl)azaniumyl]propane-1-sulfonate?
The InChIKey is CNXPCGBLGHKAIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H17NO4S/c1-8(2,5-6-9)4-3-7-13(10,11)12/h9H,3-7H2,1-2H3/p+1.
What are the key properties of 3-[dimethyl(2-oxonioethyl)azaniumyl]propane-1-sulfonate?
3-[dimethyl(2-oxonioethyl)azaniumyl]propane-1-sulfonate has a molecular weight of 212.29 g/mol, XLogP of -1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(2-oxonioethyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 102269415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).