potassium 2-[bis(2-hydroxy-3-prop-2-enoxypropyl)amino]ethanesulfonate

C14H26KNO7S — CID 140600230

IUPACpotassium 2-[bis(2-hydroxy-3-prop-2-enoxypropyl)amino]ethanesulfonate
SMILESC=CCOCC(O)CN(CCS(=O)(=O)[O-])CC(O)COCC=C.[K+]
InChIInChI=1S/C14H27NO7S.K/c1-3-6-21-11-13(16)9-15(5-8-23(18,19)20)10-14(17)12-22-7-4-2;/h3-4,13-14,16-17H,1-2,5-12H2,(H,18,19,20);/q;+1/p-1
InChIKeyQOZPCYYMOFLNKQ-UHFFFAOYSA-M
MW391.53 g/mol
LogP-4.04
Rot. Bonds15

About potassium 2-[bis(2-hydroxy-3-prop-2-enoxypropyl)amino]ethanesulfonate

potassium 2-[bis(2-hydroxy-3-prop-2-enoxypropyl)amino]ethanesulfonate (PubChem CID 140600230) has the molecular formula C14H26KNO7S and a molecular weight of 391.53 g/mol. Its IUPAC name is potassium 2-[bis(2-hydroxy-3-prop-2-enoxypropyl)amino]ethanesulfonate.

Molecular Properties

Compound Namepotassium 2-[bis(2-hydroxy-3-prop-2-enoxypropyl)amino]ethanesulfonate
PubChem CID140600230
Molecular FormulaC14H26KNO7S
Molecular Weight391.53 g/mol
Exact Mass391.11
IUPAC Namepotassium 2-[bis(2-hydroxy-3-prop-2-enoxypropyl)amino]ethanesulfonate
SMILESC=CCOCC(O)CN(CCS(=O)(=O)[O-])CC(O)COCC=C.[K+]
InChIInChI=1S/C14H27NO7S.K/c1-3-6-21-11-13(16)9-15(5-8-23(18,19)20)10-14(17)12-22-7-4-2;/h3-4,13-14,16-17H,1-2,5-12H2,(H,18,19,20);/q;+1/p-1
InChIKeyQOZPCYYMOFLNKQ-UHFFFAOYSA-M
XLogP-4.04
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 5-4.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-prop-2-enoxypropane-1-sulfonate
CID 19842676
3-hydroxy-4-prop-2-enoxybutane-1-sulfonic acid
CID 102408153
bis(2-hydroxy-3-prop-2-enoxypropyl) sulfate
CID 174573548
1-(dimethylamino)-3-prop-2-enoxypropan-2-ol;hydrochloride
CID 3022344
dipotassium;3-prop-2-enoxyprop-1-ene;sulfate
CID 173463307
sodium 1-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonate
CID 59969154
3-prop-2-enoxypropane-1-sulfonate
CID 3556888
methane;3-prop-2-enoxypropane-1,2-diol
CID 174709121
CID 154701098
CID 154701098
sodium 3-hydroxy-3-prop-2-enoxypropane-1-sulfonate
CID 87510580
sodium;benzenesulfonate;3-prop-2-enoxypropane-1,2-diol
CID 87917141
1-[benzyl(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42836990

Frequently Asked Questions

What is the IUPAC name of potassium 2-[bis(2-hydroxy-3-prop-2-enoxypropyl)amino]ethanesulfonate?
The IUPAC name of potassium 2-[bis(2-hydroxy-3-prop-2-enoxypropyl)amino]ethanesulfonate (CID 140600230) is potassium 2-[bis(2-hydroxy-3-prop-2-enoxypropyl)amino]ethanesulfonate.
What is the SMILES notation for potassium 2-[bis(2-hydroxy-3-prop-2-enoxypropyl)amino]ethanesulfonate?
The canonical SMILES for potassium 2-[bis(2-hydroxy-3-prop-2-enoxypropyl)amino]ethanesulfonate is C=CCOCC(O)CN(CCS(=O)(=O)[O-])CC(O)COCC=C.[K+].
What is the InChIKey of potassium 2-[bis(2-hydroxy-3-prop-2-enoxypropyl)amino]ethanesulfonate?
The InChIKey is QOZPCYYMOFLNKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H27NO7S.K/c1-3-6-21-11-13(16)9-15(5-8-23(18,19)20)10-14(17)12-22-7-4-2;/h3-4,13-14,16-17H,1-2,5-12H2,(H,18,19,20);/q;+1/p-1.
What are the key properties of potassium 2-[bis(2-hydroxy-3-prop-2-enoxypropyl)amino]ethanesulfonate?
potassium 2-[bis(2-hydroxy-3-prop-2-enoxypropyl)amino]ethanesulfonate has a molecular weight of 391.53 g/mol, XLogP of -4.04, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[bis(2-hydroxy-3-prop-2-enoxypropyl)amino]ethanesulfonate is sourced from PubChem (CID 140600230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).