2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate

C8H21NO7S — CID 159321918

IUPAC2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate
SMILESCC(CO)N(CCO)CCO.COS(=O)(=O)O
InChIInChI=1S/C7H17NO3.CH4O4S/c1-7(6-11)8(2-4-9)3-5-10;1-5-6(2,3)4/h7,9-11H,2-6H2,1H3;1H3,(H,2,3,4)
InChIKeyLDWJKFVBMNCBRI-UHFFFAOYSA-N
MW275.32 g/mol
LogP-1.91
Rot. Bonds7

About 2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate

2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate (PubChem CID 159321918) has the molecular formula C8H21NO7S and a molecular weight of 275.32 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate
PubChem CID159321918
Molecular FormulaC8H21NO7S
Molecular Weight275.32 g/mol
Exact Mass275.10
IUPAC Name2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate
SMILESCC(CO)N(CCO)CCO.COS(=O)(=O)O
InChIInChI=1S/C7H17NO3.CH4O4S/c1-7(6-11)8(2-4-9)3-5-10;1-5-6(2,3)4/h7,9-11H,2-6H2,1H3;1H3,(H,2,3,4)
InChIKeyLDWJKFVBMNCBRI-UHFFFAOYSA-N
XLogP-1.91
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 5-1.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(dihexadecylamino)propan-1-ol;methyl hydrogen sulfate
CID 173013428
2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid
CID 170223353
2-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate
CID 175588943
1-hydroxy-2-[2-hydroxyethyl-(1-hydroxy-4-methylpentan-2-yl)amino]ethanesulfonic acid
CID 167409200
2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid
CID 162089252
N,N-dimethylpropan-1-amine;methyl hydrogen sulfate
CID 174895397
azane;2-[bis(2-hydroxyethyl)amino]tetradecan-1-ol;sulfuric acid
CID 174235324
2-[2-hydroxyethyl(pentan-2-yl)amino]ethanol
CID 107886008
ethane-1,2-diol;ethene;ethoxyethane;methyl hydrogen sulfate
CID 173151117
methyl hydrogen sulfate;hydrobromide
CID 87338714
copper;methyl hydrogen sulfate
CID 175275891
methyl 3-[2-hydroxyethyl(propan-2-yl)amino]-2-methylpropanoate
CID 60648030

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate (CID 159321918) is 2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate is CC(CO)N(CCO)CCO.COS(=O)(=O)O.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate?
The InChIKey is LDWJKFVBMNCBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3.CH4O4S/c1-7(6-11)8(2-4-9)3-5-10;1-5-6(2,3)4/h7,9-11H,2-6H2,1H3;1H3,(H,2,3,4).
What are the key properties of 2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate?
2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate has a molecular weight of 275.32 g/mol, XLogP of -1.91, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate is sourced from PubChem (CID 159321918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).