2-(diethylamino)ethanol;2-[2-(2-ethylhexoxy)ethoxy]ethyl sulfate

C18H40NO7S- — CID 159608415

IUPAC2-(diethylamino)ethanol;2-[2-(2-ethylhexoxy)ethoxy]ethyl sulfate
SMILESCCCCC(CC)COCCOCCOS(=O)(=O)[O-].CCN(CC)CCO
InChIInChI=1S/C12H26O6S.C6H15NO/c1-3-5-6-12(4-2)11-17-8-7-16-9-10-18-19(13,14)15;1-3-7(4-2)5-6-8/h12H,3-11H2,1-2H3,(H,13,14,15);8H,3-6H2,1-2H3/p-1
InChIKeyMMJGMUMTCWFIBD-UHFFFAOYSA-M
MW414.59 g/mol
LogP2.03
Rot. Bonds17

About 2-(diethylamino)ethanol;2-[2-(2-ethylhexoxy)ethoxy]ethyl sulfate

2-(diethylamino)ethanol;2-[2-(2-ethylhexoxy)ethoxy]ethyl sulfate (PubChem CID 159608415) has the molecular formula C18H40NO7S- and a molecular weight of 414.59 g/mol. Its IUPAC name is 2-(diethylamino)ethanol;2-[2-(2-ethylhexoxy)ethoxy]ethyl sulfate.

Molecular Properties

Compound Name2-(diethylamino)ethanol;2-[2-(2-ethylhexoxy)ethoxy]ethyl sulfate
PubChem CID159608415
Molecular FormulaC18H40NO7S-
Molecular Weight414.59 g/mol
Exact Mass414.25
IUPAC Name2-(diethylamino)ethanol;2-[2-(2-ethylhexoxy)ethoxy]ethyl sulfate
SMILESCCCCC(CC)COCCOCCOS(=O)(=O)[O-].CCN(CC)CCO
InChIInChI=1S/C12H26O6S.C6H15NO/c1-3-5-6-12(4-2)11-17-8-7-16-9-10-18-19(13,14)15;1-3-7(4-2)5-6-8/h12H,3-11H2,1-2H3,(H,13,14,15);8H,3-6H2,1-2H3/p-1
InChIKeyMMJGMUMTCWFIBD-UHFFFAOYSA-M
XLogP2.03
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethanol;sulfuric acid
CID 87749603
2-[2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 86129872
2-[(2S)-2-ethylhexoxy]-N,N-bis[2-[(2S)-2-ethylhexoxy]ethyl]ethanamine
CID 97464992
3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340
1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane
CID 129302674
3-[2-(2-chloroethoxy)ethoxymethyl]heptane
CID 63664806
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87918776
4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]benzenesulfonic acid
CID 90129308
2-octoxyethyl sulfate
CID 59378503
2-[2-[2-[2-[2-[2-(2-ethylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 177306208
2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 171151962
2-tridecoxyethyl sulfate
CID 123176891

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethanol;2-[2-(2-ethylhexoxy)ethoxy]ethyl sulfate?
The IUPAC name of 2-(diethylamino)ethanol;2-[2-(2-ethylhexoxy)ethoxy]ethyl sulfate (CID 159608415) is 2-(diethylamino)ethanol;2-[2-(2-ethylhexoxy)ethoxy]ethyl sulfate.
What is the SMILES notation for 2-(diethylamino)ethanol;2-[2-(2-ethylhexoxy)ethoxy]ethyl sulfate?
The canonical SMILES for 2-(diethylamino)ethanol;2-[2-(2-ethylhexoxy)ethoxy]ethyl sulfate is CCCCC(CC)COCCOCCOS(=O)(=O)[O-].CCN(CC)CCO.
What is the InChIKey of 2-(diethylamino)ethanol;2-[2-(2-ethylhexoxy)ethoxy]ethyl sulfate?
The InChIKey is MMJGMUMTCWFIBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O6S.C6H15NO/c1-3-5-6-12(4-2)11-17-8-7-16-9-10-18-19(13,14)15;1-3-7(4-2)5-6-8/h12H,3-11H2,1-2H3,(H,13,14,15);8H,3-6H2,1-2H3/p-1.
What are the key properties of 2-(diethylamino)ethanol;2-[2-(2-ethylhexoxy)ethoxy]ethyl sulfate?
2-(diethylamino)ethanol;2-[2-(2-ethylhexoxy)ethoxy]ethyl sulfate has a molecular weight of 414.59 g/mol, XLogP of 2.03, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethanol;2-[2-(2-ethylhexoxy)ethoxy]ethyl sulfate is sourced from PubChem (CID 159608415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).