magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride

C28H56MgO7S — CID 174056116

IUPACmagnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride
SMILESCCCCCCCCCCCCC(C(=O)O)C(CCCCCCCCCCCC)(C(=O)O)S(=O)(=O)O.[H-].[H-].[Mg+2]
InChIInChI=1S/C28H54O7S.Mg.2H/c1-3-5-7-9-11-13-15-17-19-21-23-25(26(29)30)28(27(31)32,36(33,34)35)24-22-20-18-16-14-12-10-8-6-4-2;;;/h25H,3-24H2,1-2H3,(H,29,30)(H,31,32)(H,33,34,35);;;/q;+2;2*-1
InChIKeySFTCSMSEKXGVIJ-UHFFFAOYSA-N
MW561.12 g/mol
LogP7.86
Rot. Bonds26

About magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride

magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride (PubChem CID 174056116) has the molecular formula C28H56MgO7S and a molecular weight of 561.12 g/mol. Its IUPAC name is magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride.

Molecular Properties

Compound Namemagnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride
PubChem CID174056116
Molecular FormulaC28H56MgO7S
Molecular Weight561.12 g/mol
Exact Mass560.36
IUPAC Namemagnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride
SMILESCCCCCCCCCCCCC(C(=O)O)C(CCCCCCCCCCCC)(C(=O)O)S(=O)(=O)O.[H-].[H-].[Mg+2]
InChIInChI=1S/C28H54O7S.Mg.2H/c1-3-5-7-9-11-13-15-17-19-21-23-25(26(29)30)28(27(31)32,36(33,34)35)24-22-20-18-16-14-12-10-8-6-4-2;;;/h25H,3-24H2,1-2H3,(H,29,30)(H,31,32)(H,33,34,35);;;/q;+2;2*-1
InChIKeySFTCSMSEKXGVIJ-UHFFFAOYSA-N
XLogP7.86
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.12
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride
CID 173155049
sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride
CID 173009804
azane;2,3-didecyl-2-sulfobutanedioic acid
CID 173238885
azane;2,3-didodecyl-2-sulfobutanedioic acid
CID 173066079
azane;3-ethyl-2-hexyl-2-sulfobutanedioic acid
CID 174630918
3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid
CID 87451305
3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium
CID 173095803
2-sulfo-2-(1-sulfoethyl)octadecanoic acid
CID 173114289
2,3-didodecyl-2-sulfopentanedioic acid
CID 139794809
2,2-di(nonyl)-3-(8-sulfooctyl)butanedioic acid
CID 139728429
2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742

Frequently Asked Questions

What is the IUPAC name of magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride?
The IUPAC name of magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride (CID 174056116) is magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride.
What is the SMILES notation for magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride?
The canonical SMILES for magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride is CCCCCCCCCCCCC(C(=O)O)C(CCCCCCCCCCCC)(C(=O)O)S(=O)(=O)O.[H-].[H-].[Mg+2].
What is the InChIKey of magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride?
The InChIKey is SFTCSMSEKXGVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O7S.Mg.2H/c1-3-5-7-9-11-13-15-17-19-21-23-25(26(29)30)28(27(31)32,36(33,34)35)24-22-20-18-16-14-12-10-8-6-4-2;;;/h25H,3-24H2,1-2H3,(H,29,30)(H,31,32)(H,33,34,35);;;/q;+2;2*-1.
What are the key properties of magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride?
magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride has a molecular weight of 561.12 g/mol, XLogP of 7.86, 26 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride is sourced from PubChem (CID 174056116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).