3-[bis(2-hydroxyethyl)amino]propanenitrile;sulfuric acid

C7H16N2O6S — CID 88674776

IUPAC3-[bis(2-hydroxyethyl)amino]propanenitrile;sulfuric acid
SMILESN#CCCN(CCO)CCO.O=S(=O)(O)O
InChIInChI=1S/C7H14N2O2.H2O4S/c8-2-1-3-9(4-6-10)5-7-11;1-5(2,3)4/h10-11H,1,3-7H2;(H2,1,2,3,4)
InChIKeyGTSYWIAGBYUSOS-UHFFFAOYSA-N
MW256.28 g/mol
LogP-1.47
Rot. Bonds6

About 3-[bis(2-hydroxyethyl)amino]propanenitrile;sulfuric acid

3-[bis(2-hydroxyethyl)amino]propanenitrile;sulfuric acid (PubChem CID 88674776) has the molecular formula C7H16N2O6S and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-[bis(2-hydroxyethyl)amino]propanenitrile;sulfuric acid.

Molecular Properties

Compound Name3-[bis(2-hydroxyethyl)amino]propanenitrile;sulfuric acid
PubChem CID88674776
Molecular FormulaC7H16N2O6S
Molecular Weight256.28 g/mol
Exact Mass256.07
IUPAC Name3-[bis(2-hydroxyethyl)amino]propanenitrile;sulfuric acid
SMILESN#CCCN(CCO)CCO.O=S(=O)(O)O
InChIInChI=1S/C7H14N2O2.H2O4S/c8-2-1-3-9(4-6-10)5-7-11;1-5(2,3)4/h10-11H,1,3-7H2;(H2,1,2,3,4)
InChIKeyGTSYWIAGBYUSOS-UHFFFAOYSA-N
XLogP-1.47
TPSA142.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

copper;2-[bis(2-hydroxyethyl)amino]ethanol;sulfate;pentahydrate
CID 174895365
2-[ethyl(2-hydroxyethyl)amino]ethanol;sulfuric acid
CID 19968816
bis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid
CID 173031476
2-[bis(2-hydroxyethyl)amino]ethanol;copper;hydrate
CID 88718210
copper 2-[bis(2-hydroxyethyl)amino]ethanol
CID 18952570
2-[bis(2-hydroxyethyl)amino]ethanol;silane
CID 173402011
2-[bis(2-hydroxyethyl)amino]ethanol;iron(3+)
CID 22634755
2-[bis(2-hydroxyethyl)amino]ethanol;cobalt
CID 161104033
2-[bis(2-hydroxyethyl)amino]ethanol;nickel(2+)
CID 159992570
2-[bis(2-hydroxyethyl)amino]ethanol;prop-2-enyl hydrogen sulfate
CID 87097573
4-[bis(2-hydroxyethyl)amino]butane-1-sulfonic acid
CID 22348636
sodium;azane;2-[bis(2-hydroxyethyl)amino]ethanol;hydroxide;hydrate
CID 173310471

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-hydroxyethyl)amino]propanenitrile;sulfuric acid?
The IUPAC name of 3-[bis(2-hydroxyethyl)amino]propanenitrile;sulfuric acid (CID 88674776) is 3-[bis(2-hydroxyethyl)amino]propanenitrile;sulfuric acid.
What is the SMILES notation for 3-[bis(2-hydroxyethyl)amino]propanenitrile;sulfuric acid?
The canonical SMILES for 3-[bis(2-hydroxyethyl)amino]propanenitrile;sulfuric acid is N#CCCN(CCO)CCO.O=S(=O)(O)O.
What is the InChIKey of 3-[bis(2-hydroxyethyl)amino]propanenitrile;sulfuric acid?
The InChIKey is GTSYWIAGBYUSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2.H2O4S/c8-2-1-3-9(4-6-10)5-7-11;1-5(2,3)4/h10-11H,1,3-7H2;(H2,1,2,3,4).
What are the key properties of 3-[bis(2-hydroxyethyl)amino]propanenitrile;sulfuric acid?
3-[bis(2-hydroxyethyl)amino]propanenitrile;sulfuric acid has a molecular weight of 256.28 g/mol, XLogP of -1.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-hydroxyethyl)amino]propanenitrile;sulfuric acid is sourced from PubChem (CID 88674776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).