1-[butyl(1-hydroxyethyl)amino]ethanol;methanesulfonic acid

C9H23NO5S — CID 87203610

IUPAC1-[butyl(1-hydroxyethyl)amino]ethanol;methanesulfonic acid
SMILESCCCCN(C(C)O)C(C)O.CS(=O)(=O)O
InChIInChI=1S/C8H19NO2.CH4O3S/c1-4-5-6-9(7(2)10)8(3)11;1-5(2,3)4/h7-8,10-11H,4-6H2,1-3H3;1H3,(H,2,3,4)
InChIKeyBCGMDKHGPXKSRH-UHFFFAOYSA-N
MW257.35 g/mol
LogP0.27
Rot. Bonds5

About 1-[butyl(1-hydroxyethyl)amino]ethanol;methanesulfonic acid

1-[butyl(1-hydroxyethyl)amino]ethanol;methanesulfonic acid (PubChem CID 87203610) has the molecular formula C9H23NO5S and a molecular weight of 257.35 g/mol. Its IUPAC name is 1-[butyl(1-hydroxyethyl)amino]ethanol;methanesulfonic acid.

Molecular Properties

Compound Name1-[butyl(1-hydroxyethyl)amino]ethanol;methanesulfonic acid
PubChem CID87203610
Molecular FormulaC9H23NO5S
Molecular Weight257.35 g/mol
Exact Mass257.13
IUPAC Name1-[butyl(1-hydroxyethyl)amino]ethanol;methanesulfonic acid
SMILESCCCCN(C(C)O)C(C)O.CS(=O)(=O)O
InChIInChI=1S/C8H19NO2.CH4O3S/c1-4-5-6-9(7(2)10)8(3)11;1-5(2,3)4/h7-8,10-11H,4-6H2,1-3H3;1H3,(H,2,3,4)
InChIKeyBCGMDKHGPXKSRH-UHFFFAOYSA-N
XLogP0.27
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[Butyl(1-hydroxyethyl)amino]ethanol;trifluoromethanesulfonic acid
CID 87203671
Butyl-(1-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid
CID 118062031
Butyl-(1-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonate
CID 132139437
(Methylazanediyl)bis(propane-3,1-diyl) dimethanesulfonate methanesulfonate
CID 282698
Bis(2-hydroxyethyl)methyl-3-sulphopropylammonium hydroxide
CID 21149798
N,N-diethylethanamine;2-hydroxyethanesulfonic acid
CID 13139006
[Bis(1-hydroxyethyl)amino]methanesulfonic acid
CID 20395446
Bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium
CID 21149799
4-[Bis(2-hydroxyethyl)amino]butane-1-sulfonic acid
CID 22348636
Butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium
CID 23288507
3-Hydroxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 23288512
[Bis(4-hydroxybutyl)amino]methanesulfonic acid
CID 54344759

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(1-hydroxyethyl)amino]ethanol;methanesulfonic acid?
The IUPAC name of 1-[butyl(1-hydroxyethyl)amino]ethanol;methanesulfonic acid (CID 87203610) is 1-[butyl(1-hydroxyethyl)amino]ethanol;methanesulfonic acid.
What is the SMILES notation for 1-[butyl(1-hydroxyethyl)amino]ethanol;methanesulfonic acid?
The canonical SMILES for 1-[butyl(1-hydroxyethyl)amino]ethanol;methanesulfonic acid is CCCCN(C(C)O)C(C)O.CS(=O)(=O)O.
What is the InChIKey of 1-[butyl(1-hydroxyethyl)amino]ethanol;methanesulfonic acid?
The InChIKey is BCGMDKHGPXKSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO2.CH4O3S/c1-4-5-6-9(7(2)10)8(3)11;1-5(2,3)4/h7-8,10-11H,4-6H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of 1-[butyl(1-hydroxyethyl)amino]ethanol;methanesulfonic acid?
1-[butyl(1-hydroxyethyl)amino]ethanol;methanesulfonic acid has a molecular weight of 257.35 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(1-hydroxyethyl)amino]ethanol;methanesulfonic acid is sourced from PubChem (CID 87203610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).