bis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid

C16H40N2O8S — CID 173031476

IUPACbis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid
SMILESCCCCN(CCO)CCO.CCCCN(CCO)CCO.O=S(=O)(O)O
InChIInChI=1S/2C8H19NO2.H2O4S/c2*1-2-3-4-9(5-7-10)6-8-11;1-5(2,3)4/h2*10-11H,2-8H2,1H3;(H2,1,2,3,4)
InChIKeyMJGRIIXVSVVKGF-UHFFFAOYSA-N
MW420.57 g/mol
LogP-0.51
Rot. Bonds14

About bis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid

bis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid (PubChem CID 173031476) has the molecular formula C16H40N2O8S and a molecular weight of 420.57 g/mol. Its IUPAC name is bis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid.

Molecular Properties

Compound Namebis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid
PubChem CID173031476
Molecular FormulaC16H40N2O8S
Molecular Weight420.57 g/mol
Exact Mass420.25
IUPAC Namebis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid
SMILESCCCCN(CCO)CCO.CCCCN(CCO)CCO.O=S(=O)(O)O
InChIInChI=1S/2C8H19NO2.H2O4S/c2*1-2-3-4-9(5-7-10)6-8-11;1-5(2,3)4/h2*10-11H,2-8H2,1H3;(H2,1,2,3,4)
InChIKeyMJGRIIXVSVVKGF-UHFFFAOYSA-N
XLogP-0.51
TPSA162.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 5-0.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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2-[butyl(2-hydroxyethyl)amino]ethanol
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N,N-dihexylhexan-1-amine;sulfuric acid
CID 172853690
bis(N,N-dihexylhexan-1-amine);sulfuric acid
CID 71357248
2-[butyl(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl(octadecyl)amino]ethanol
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2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dipentylpentan-1-amine
CID 158613342
2-[butyl(2-tert-butylsulfonylethyl)amino]ethanol
CID 103710302
2-[butyl(2-hydroxyethyl)amino]ethanol;2-oxopropanoic acid
CID 173031673
2-[ethyl(2-hydroxyethyl)amino]ethanol;sulfuric acid
CID 19968816
2-[2-hydroxyethyl(octacosyl)amino]ethanol
CID 18358549
2-[2-hydroxyethyl(icosyl)amino]ethanol
CID 14389687

Frequently Asked Questions

What is the IUPAC name of bis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid?
The IUPAC name of bis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid (CID 173031476) is bis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid.
What is the SMILES notation for bis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid?
The canonical SMILES for bis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid is CCCCN(CCO)CCO.CCCCN(CCO)CCO.O=S(=O)(O)O.
What is the InChIKey of bis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid?
The InChIKey is MJGRIIXVSVVKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H19NO2.H2O4S/c2*1-2-3-4-9(5-7-10)6-8-11;1-5(2,3)4/h2*10-11H,2-8H2,1H3;(H2,1,2,3,4).
What are the key properties of bis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid?
bis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid has a molecular weight of 420.57 g/mol, XLogP of -0.51, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid is sourced from PubChem (CID 173031476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).