1-amino-1-oxobutane-2-sulfonic acid;2-hydroxyethyl(trimethyl)azanium

C9H23N2O5S+ — CID 174545267

IUPAC1-amino-1-oxobutane-2-sulfonic acid;2-hydroxyethyl(trimethyl)azanium
SMILESCCC(C(N)=O)S(=O)(=O)O.C[N+](C)(C)CCO
InChIInChI=1S/C5H14NO.C4H9NO4S/c1-6(2,3)4-5-7;1-2-3(4(5)6)10(7,8)9/h7H,4-5H2,1-3H3;3H,2H2,1H3,(H2,5,6)(H,7,8,9)/q+1;
InChIKeyDZJWCOFEKSDYGR-UHFFFAOYSA-N
MW271.36 g/mol
LogP-1.18
Rot. Bonds5

About 1-amino-1-oxobutane-2-sulfonic acid;2-hydroxyethyl(trimethyl)azanium

1-amino-1-oxobutane-2-sulfonic acid;2-hydroxyethyl(trimethyl)azanium (PubChem CID 174545267) has the molecular formula C9H23N2O5S+ and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-amino-1-oxobutane-2-sulfonic acid;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name1-amino-1-oxobutane-2-sulfonic acid;2-hydroxyethyl(trimethyl)azanium
PubChem CID174545267
Molecular FormulaC9H23N2O5S+
Molecular Weight271.36 g/mol
Exact Mass271.13
IUPAC Name1-amino-1-oxobutane-2-sulfonic acid;2-hydroxyethyl(trimethyl)azanium
SMILESCCC(C(N)=O)S(=O)(=O)O.C[N+](C)(C)CCO
InChIInChI=1S/C5H14NO.C4H9NO4S/c1-6(2,3)4-5-7;1-2-3(4(5)6)10(7,8)9/h7H,4-5H2,1-3H3;3H,2H2,1H3,(H2,5,6)(H,7,8,9)/q+1;
InChIKeyDZJWCOFEKSDYGR-UHFFFAOYSA-N
XLogP-1.18
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

trimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium
CID 175376456
2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid
CID 135221506
2-hydroxyethyl(trimethyl)azanium;urea;hydroxide
CID 175396514
2-hydroxyethyl(trimethyl)azanium;hydroxylamine
CID 86628599
2-hydroxyethyl(trimethyl)azanium;carbamate;dihydrochloride
CID 23615624
1-amino-1-sulfanylidenebutane-2-sulfonic acid
CID 151185934
2-aminopropanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 155059662
2-hydroxyethyl(trimethyl)azanium;molecular oxygen
CID 87859014
guanidine;bis(2-hydroxyethyl(trimethyl)azanium);chloride;sulfamate
CID 175577109
2-aminopropanoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
CID 175376086
bis(2-hydroxyethyl(trimethyl)azanium);carbonate
CID 11701720
1-chloro-1-oxobutane-2-sulfonic acid
CID 57124585

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-oxobutane-2-sulfonic acid;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of 1-amino-1-oxobutane-2-sulfonic acid;2-hydroxyethyl(trimethyl)azanium (CID 174545267) is 1-amino-1-oxobutane-2-sulfonic acid;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for 1-amino-1-oxobutane-2-sulfonic acid;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for 1-amino-1-oxobutane-2-sulfonic acid;2-hydroxyethyl(trimethyl)azanium is CCC(C(N)=O)S(=O)(=O)O.C[N+](C)(C)CCO.
What is the InChIKey of 1-amino-1-oxobutane-2-sulfonic acid;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is DZJWCOFEKSDYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14NO.C4H9NO4S/c1-6(2,3)4-5-7;1-2-3(4(5)6)10(7,8)9/h7H,4-5H2,1-3H3;3H,2H2,1H3,(H2,5,6)(H,7,8,9)/q+1;.
What are the key properties of 1-amino-1-oxobutane-2-sulfonic acid;2-hydroxyethyl(trimethyl)azanium?
1-amino-1-oxobutane-2-sulfonic acid;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 271.36 g/mol, XLogP of -1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-oxobutane-2-sulfonic acid;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 174545267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).