potassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate

C20H34KNO7S — CID 59343946

IUPACpotassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate
SMILESCCCCOCC(O)CN(CC(O)COCCCC)c1cccc(S(=O)(=O)[O-])c1.[K+]
InChIInChI=1S/C20H35NO7S.K/c1-3-5-10-27-15-18(22)13-21(14-19(23)16-28-11-6-4-2)17-8-7-9-20(12-17)29(24,25)26;/h7-9,12,18-19,22-23H,3-6,10-11,13-16H2,1-2H3,(H,24,25,26);/q;+1/p-1
InChIKeyQWYPMCSFIHQMMQ-UHFFFAOYSA-M
MW471.66 g/mol
LogP-1.24
Rot. Bonds16

About potassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate

potassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate (PubChem CID 59343946) has the molecular formula C20H34KNO7S and a molecular weight of 471.66 g/mol. Its IUPAC name is potassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate.

Molecular Properties

Compound Namepotassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate
PubChem CID59343946
Molecular FormulaC20H34KNO7S
Molecular Weight471.66 g/mol
Exact Mass471.17
IUPAC Namepotassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate
SMILESCCCCOCC(O)CN(CC(O)COCCCC)c1cccc(S(=O)(=O)[O-])c1.[K+]
InChIInChI=1S/C20H35NO7S.K/c1-3-5-10-27-15-18(22)13-21(14-19(23)16-28-11-6-4-2)17-8-7-9-20(12-17)29(24,25)26;/h7-9,12,18-19,22-23H,3-6,10-11,13-16H2,1-2H3,(H,24,25,26);/q;+1/p-1
InChIKeyQWYPMCSFIHQMMQ-UHFFFAOYSA-M
XLogP-1.24
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.66
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid
CID 59343899
lithium;sodium;2-[bis(3-butoxy-2-hydroxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxybutyl)amino]ethanesulfonic acid;bis(3-[bis(2-hydroxy-3-phenoxypropyl)amino]benzenesulfonate);2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid
CID 160537297
calcium bis(3-(diethylamino)benzenesulfonate)
CID 102504056
1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol
CID 162141562
3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid;3-[bis(2-hydroxybutyl)amino]benzenesulfonic acid;2-[bis(2-hydroxy-3-methoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethanesulfonic acid;2-[bis(2-hydroxy-2-phenylethyl)amino]ethanesulfonic acid
CID 158043645
potassium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate
CID 58502691
3-[bis(2-butoxyethyl)amino]-N-phenylbenzenesulfonamide
CID 54118220
1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol
CID 107262488
lithium 3-[hexan-2-yl(1-hydroxyhexan-2-yl)amino]benzenesulfonate
CID 58502699
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490
[(2R)-2-hydroxy-3-icosoxypropyl] 3-nitrobenzenesulfonate
CID 10030641
1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol
CID 101292349

Frequently Asked Questions

What is the IUPAC name of potassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate?
The IUPAC name of potassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate (CID 59343946) is potassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate.
What is the SMILES notation for potassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate?
The canonical SMILES for potassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate is CCCCOCC(O)CN(CC(O)COCCCC)c1cccc(S(=O)(=O)[O-])c1.[K+].
What is the InChIKey of potassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate?
The InChIKey is QWYPMCSFIHQMMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H35NO7S.K/c1-3-5-10-27-15-18(22)13-21(14-19(23)16-28-11-6-4-2)17-8-7-9-20(12-17)29(24,25)26;/h7-9,12,18-19,22-23H,3-6,10-11,13-16H2,1-2H3,(H,24,25,26);/q;+1/p-1.
What are the key properties of potassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate?
potassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate has a molecular weight of 471.66 g/mol, XLogP of -1.24, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate is sourced from PubChem (CID 59343946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).