2-[3-aminopropyl(ethyl)amino]ethane-1,1-diol;ethyl hydrogen sulfate

C9H24N2O6S — CID 174060252

IUPAC2-[3-aminopropyl(ethyl)amino]ethane-1,1-diol;ethyl hydrogen sulfate
SMILESCCN(CCCN)CC(O)O.CCOS(=O)(=O)O
InChIInChI=1S/C7H18N2O2.C2H6O4S/c1-2-9(5-3-4-8)6-7(10)11;1-2-6-7(3,4)5/h7,10-11H,2-6,8H2,1H3;2H2,1H3,(H,3,4,5)
InChIKeySLJNNVQLNSDPCC-UHFFFAOYSA-N
MW288.37 g/mol
LogP-1.21
Rot. Bonds8

About 2-[3-aminopropyl(ethyl)amino]ethane-1,1-diol;ethyl hydrogen sulfate

2-[3-aminopropyl(ethyl)amino]ethane-1,1-diol;ethyl hydrogen sulfate (PubChem CID 174060252) has the molecular formula C9H24N2O6S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[3-aminopropyl(ethyl)amino]ethane-1,1-diol;ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[3-aminopropyl(ethyl)amino]ethane-1,1-diol;ethyl hydrogen sulfate
PubChem CID174060252
Molecular FormulaC9H24N2O6S
Molecular Weight288.37 g/mol
Exact Mass288.14
IUPAC Name2-[3-aminopropyl(ethyl)amino]ethane-1,1-diol;ethyl hydrogen sulfate
SMILESCCN(CCCN)CC(O)O.CCOS(=O)(=O)O
InChIInChI=1S/C7H18N2O2.C2H6O4S/c1-2-9(5-3-4-8)6-7(10)11;1-2-6-7(3,4)5/h7,10-11H,2-6,8H2,1H3;2H2,1H3,(H,3,4,5)
InChIKeySLJNNVQLNSDPCC-UHFFFAOYSA-N
XLogP-1.21
TPSA133.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

ethyl hydrogen sulfate
CID 6004
2-[docosyl(ethyl)amino]ethane-1,1-diol
CID 175231954
2-[ethyl(octadecyl)amino]ethane-1,1-diol;hydrochloride
CID 173150184
N'-(2-aminoethyl)-N'-ethylpropane-1,3-diamine
CID 55289486
CID 175068530
CID 175068530
N-(3-aminopropyl)-3-[ethyl(2-ethylbutyl)amino]-N-methylpropanamide
CID 43588424
N'-(3-aminopropyl)-N'-ethylbutane-1,4-diamine
CID 86127606
CID 173432224
CID 173432224
N'-(3-aminopropyl)-N'-[3-[3-[bis(3-aminopropyl)amino]propyl-[3-[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl-[3-[3-[bis[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl]amino]propyl-ethylamino]propyl]amino]propyl]amino]propyl]propane-1,3-diamine
CID 59097400
sodium;ethyl hydrogen sulfate;hydride;sulfuric acid
CID 174986471
ethyl hydrogen sulfate;sulfur dioxide
CID 87878952
2-[3-aminopropyl(ethyl)amino]-N,N-dimethylacetamide
CID 43137216

Frequently Asked Questions

What is the IUPAC name of 2-[3-aminopropyl(ethyl)amino]ethane-1,1-diol;ethyl hydrogen sulfate?
The IUPAC name of 2-[3-aminopropyl(ethyl)amino]ethane-1,1-diol;ethyl hydrogen sulfate (CID 174060252) is 2-[3-aminopropyl(ethyl)amino]ethane-1,1-diol;ethyl hydrogen sulfate.
What is the SMILES notation for 2-[3-aminopropyl(ethyl)amino]ethane-1,1-diol;ethyl hydrogen sulfate?
The canonical SMILES for 2-[3-aminopropyl(ethyl)amino]ethane-1,1-diol;ethyl hydrogen sulfate is CCN(CCCN)CC(O)O.CCOS(=O)(=O)O.
What is the InChIKey of 2-[3-aminopropyl(ethyl)amino]ethane-1,1-diol;ethyl hydrogen sulfate?
The InChIKey is SLJNNVQLNSDPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O2.C2H6O4S/c1-2-9(5-3-4-8)6-7(10)11;1-2-6-7(3,4)5/h7,10-11H,2-6,8H2,1H3;2H2,1H3,(H,3,4,5).
What are the key properties of 2-[3-aminopropyl(ethyl)amino]ethane-1,1-diol;ethyl hydrogen sulfate?
2-[3-aminopropyl(ethyl)amino]ethane-1,1-diol;ethyl hydrogen sulfate has a molecular weight of 288.37 g/mol, XLogP of -1.21, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-aminopropyl(ethyl)amino]ethane-1,1-diol;ethyl hydrogen sulfate is sourced from PubChem (CID 174060252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).