magnesium bis((3-dodecoxy-2-hydroxypropyl) sulfate)

C30H62MgO12S2 — CID 139033056

IUPACmagnesium bis((3-dodecoxy-2-hydroxypropyl) sulfate)
SMILESCCCCCCCCCCCCOCC(O)COS(=O)(=O)[O-].CCCCCCCCCCCCOCC(O)COS(=O)(=O)[O-].[Mg+2]
InChIInChI=1S/2C15H32O6S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-20-13-15(16)14-21-22(17,18)19;/h2*15-16H,2-14H2,1H3,(H,17,18,19);/q;;+2/p-2
InChIKeyBKKQJXQIUVNAIG-UHFFFAOYSA-L
MW703.25 g/mol
LogP5.14
Rot. Bonds32

About magnesium bis((3-dodecoxy-2-hydroxypropyl) sulfate)

magnesium bis((3-dodecoxy-2-hydroxypropyl) sulfate) (PubChem CID 139033056) has the molecular formula C30H62MgO12S2 and a molecular weight of 703.25 g/mol. Its IUPAC name is magnesium bis((3-dodecoxy-2-hydroxypropyl) sulfate).

Molecular Properties

Compound Namemagnesium bis((3-dodecoxy-2-hydroxypropyl) sulfate)
PubChem CID139033056
Molecular FormulaC30H62MgO12S2
Molecular Weight703.25 g/mol
Exact Mass702.35
IUPAC Namemagnesium bis((3-dodecoxy-2-hydroxypropyl) sulfate)
SMILESCCCCCCCCCCCCOCC(O)COS(=O)(=O)[O-].CCCCCCCCCCCCOCC(O)COS(=O)(=O)[O-].[Mg+2]
InChIInChI=1S/2C15H32O6S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-20-13-15(16)14-21-22(17,18)19;/h2*15-16H,2-14H2,1H3,(H,17,18,19);/q;;+2/p-2
InChIKeyBKKQJXQIUVNAIG-UHFFFAOYSA-L
XLogP5.14
TPSA191.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.25
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
azane;bis(2-hydroxyethyl)-(2-hydroxy-3-tetradecoxypropyl)-methylazanium;ethyl sulfate
CID 173372247
magnesium bis(tricosyl sulfate)
CID 101286759
(2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate
CID 88503358
2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 171151962
sodium 4-decoxybutyl sulfate
CID 23689434
2-octoxyethyl sulfate
CID 59378503
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602
potassium 4-octoxybutyl sulfate
CID 23689427
potassium 4-decoxybutyl sulfate
CID 23689433
2-tridecoxyethyl sulfate
CID 123176891
(2S)-1-octoxybutan-2-ol
CID 88988399

Frequently Asked Questions

What is the IUPAC name of magnesium bis((3-dodecoxy-2-hydroxypropyl) sulfate)?
The IUPAC name of magnesium bis((3-dodecoxy-2-hydroxypropyl) sulfate) (CID 139033056) is magnesium bis((3-dodecoxy-2-hydroxypropyl) sulfate).
What is the SMILES notation for magnesium bis((3-dodecoxy-2-hydroxypropyl) sulfate)?
The canonical SMILES for magnesium bis((3-dodecoxy-2-hydroxypropyl) sulfate) is CCCCCCCCCCCCOCC(O)COS(=O)(=O)[O-].CCCCCCCCCCCCOCC(O)COS(=O)(=O)[O-].[Mg+2].
What is the InChIKey of magnesium bis((3-dodecoxy-2-hydroxypropyl) sulfate)?
The InChIKey is BKKQJXQIUVNAIG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H32O6S.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-20-13-15(16)14-21-22(17,18)19;/h2*15-16H,2-14H2,1H3,(H,17,18,19);/q;;+2/p-2.
What are the key properties of magnesium bis((3-dodecoxy-2-hydroxypropyl) sulfate)?
magnesium bis((3-dodecoxy-2-hydroxypropyl) sulfate) has a molecular weight of 703.25 g/mol, XLogP of 5.14, 32 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis((3-dodecoxy-2-hydroxypropyl) sulfate) is sourced from PubChem (CID 139033056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).