trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate)

C56H102Mg3O14S2 — CID 172840324

IUPACtrimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate)
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)[O-].CCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)[O-].[Mg+2].[Mg+2].[Mg+2]
InChIInChI=1S/2C28H54O7S.3Mg/c2*1-3-5-7-9-11-13-15-17-19-21-23-28(27(31)32,25(26(29)30)36(33,34)35)24-22-20-18-16-14-12-10-8-6-4-2;;;/h2*25H,3-24H2,1-2H3,(H,29,30)(H,31,32)(H,33,34,35);;;/q;;3*+2/p-6
InChIKeyWRZZIXMBBQFKRW-UHFFFAOYSA-H
MW1136.47 g/mol
LogP8.87
Rot. Bonds52

About trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate)

trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate) (PubChem CID 172840324) has the molecular formula C56H102Mg3O14S2 and a molecular weight of 1136.47 g/mol. Its IUPAC name is trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate).

Molecular Properties

Compound Nametrimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate)
PubChem CID172840324
Molecular FormulaC56H102Mg3O14S2
Molecular Weight1136.47 g/mol
Exact Mass1134.63
IUPAC Nametrimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate)
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)[O-].CCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)[O-].[Mg+2].[Mg+2].[Mg+2]
InChIInChI=1S/2C28H54O7S.3Mg/c2*1-3-5-7-9-11-13-15-17-19-21-23-28(27(31)32,25(26(29)30)36(33,34)35)24-22-20-18-16-14-12-10-8-6-4-2;;;/h2*25H,3-24H2,1-2H3,(H,29,30)(H,31,32)(H,33,34,35);;;/q;;3*+2/p-6
InChIKeyWRZZIXMBBQFKRW-UHFFFAOYSA-H
XLogP8.87
TPSA274.92 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds52
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.47
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trisodium;2,2-didodecyl-3-sulfonatobutanedioate
CID 172838495
dilithium;2,2-di(docosyl)-3-sulfobutanedioate
CID 139794779
dilithium;2,2-dihexadecyl-3-sulfobutanedioate
CID 139794854
dilithium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794815
disodium;2,2-dihexyl-3-sulfobutanedioate
CID 87113414
disodium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794813
barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate
CID 157075336
trisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate
CID 22320804
dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate
CID 141499550
lithium;sodium;2-octan-3-yl-2-octylpropanedioate
CID 139412058
lithium;sodium;2-dodecyl-2-nonylpropanedioate
CID 139411097
calcium 2,2-didodecylpropanedioate
CID 153423845

Frequently Asked Questions

What is the IUPAC name of trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate)?
The IUPAC name of trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate) (CID 172840324) is trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate).
What is the SMILES notation for trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate)?
The canonical SMILES for trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate) is CCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)[O-].CCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)[O-].[Mg+2].[Mg+2].[Mg+2].
What is the InChIKey of trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate)?
The InChIKey is WRZZIXMBBQFKRW-UHFFFAOYSA-H. The full InChI is InChI=1S/2C28H54O7S.3Mg/c2*1-3-5-7-9-11-13-15-17-19-21-23-28(27(31)32,25(26(29)30)36(33,34)35)24-22-20-18-16-14-12-10-8-6-4-2;;;/h2*25H,3-24H2,1-2H3,(H,29,30)(H,31,32)(H,33,34,35);;;/q;;3*+2/p-6.
What are the key properties of trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate)?
trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate) has a molecular weight of 1136.47 g/mol, XLogP of 8.87, 52 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate) is sourced from PubChem (CID 172840324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).