(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium

C11H23N2O5S+ — CID 88775284

IUPAC(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)O
InChIInChI=1S/C11H22N2O5S/c1-4-11(15)12-6-5-7-13(2,3)8-10(14)9-19(16,17)18/h4,10,14H,1,5-9H2,2-3H3,(H-,12,15,16,17,18)/p+1
InChIKeyRNXIEHAYHIOERX-UHFFFAOYSA-O
MW295.38 g/mol
LogP-1.00
Rot. Bonds9

About (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium

(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium (PubChem CID 88775284) has the molecular formula C11H23N2O5S+ and a molecular weight of 295.38 g/mol. Its IUPAC name is (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Name(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
PubChem CID88775284
Molecular FormulaC11H23N2O5S+
Molecular Weight295.38 g/mol
Exact Mass295.13
IUPAC Name(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)O
InChIInChI=1S/C11H22N2O5S/c1-4-11(15)12-6-5-7-13(2,3)8-10(14)9-19(16,17)18/h4,10,14H,1,5-9H2,2-3H3,(H-,12,15,16,17,18)/p+1
InChIKeyRNXIEHAYHIOERX-UHFFFAOYSA-O
XLogP-1.00
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-hydroxy-3-sulfopropyl)-dimethyl-[3-(pentylamino)propyl]azanium
CID 87688823
dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
CID 118143888
bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate
CID 141071800
(2-hydroxy-1-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 175760062
3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium
CID 134346586
3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate
CID 118143737
5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate
CID 118143522
ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate
CID 141480561
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride
CID 158028847
3-(dec-9-enoylamino)propyl-ethyl-(2-hydroxy-3-sulfopropyl)-methylazanium
CID 123614779
dimethyl-[3-(prop-2-enoylamino)propyl]-(thiocyanatomethyl)azanium
CID 130225568

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The IUPAC name of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium (CID 88775284) is (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium.
What is the SMILES notation for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The canonical SMILES for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium is C=CC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)O.
What is the InChIKey of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The InChIKey is RNXIEHAYHIOERX-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H22N2O5S/c1-4-11(15)12-6-5-7-13(2,3)8-10(14)9-19(16,17)18/h4,10,14H,1,5-9H2,2-3H3,(H-,12,15,16,17,18)/p+1.
What are the key properties of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium has a molecular weight of 295.38 g/mol, XLogP of -1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 88775284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).