Sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine

C21H42NNaO7S — CID 87390013

IUPACsodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CN.[Na+]
InChIInChI=1S/C20H38O7S.CH5N.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;1-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);2H2,1H3;/q;;+1/p-1
InChIKeyNRMIWMCNYYMNDV-UHFFFAOYSA-M
MW475.60 g/mol
LogP—
Rot. Bonds18

About Sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine

Sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine (PubChem CID 87390013) has the molecular formula C21H42NNaO7S and a molecular weight of 475.60 g/mol. Its IUPAC name is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine.

Molecular Properties

Compound NameSodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine
PubChem CID87390013
Molecular FormulaC21H42NNaO7S
Molecular Weight475.60 g/mol
Exact Mass475.26
IUPAC Namesodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CN.[Na+]
InChIInChI=1S/C20H38O7S.CH5N.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;1-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);2H2,1H3;/q;;+1/p-1
InChIKeyNRMIWMCNYYMNDV-UHFFFAOYSA-M
XLogP—
TPSA144.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms31
Complexity548

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Docusate Sodium
CID 23673837
Docusate
CID 11339
Docusate Potassium
CID 23675755
Butanedioic acid, 2-sulfo-, 1,4-bis(2,6-dimethylheptyl) ester, sodium salt (1:1)
CID 23668811
1,4-Bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonate
CID 3968000
Ammonium diisodecyl sulfosuccinate
CID 19738654
CID 60110176
CID 60110176
Sulfo-butanedioic acid 1,4-diisooctyl este sodium salt
CID 23669133
Disodium 4-(2-ethylhexyl) 2-sulphonatosuccinate
CID 11971407
butanedioic acid, sulfo-, 4-(2-ethylhexyl) 1-methyl ester, sodium salt
CID 23674865
butanedioic acid, sulfo-, 1-(2-ethylhexyl) 4-methyl ester, sodium salt
CID 44152712
Docusate-d34 (sodium)
CID 71309678

Frequently Asked Questions

What is the IUPAC name of Sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine?
The IUPAC name of Sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine (CID 87390013) is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine.
What is the SMILES notation for Sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine?
The canonical SMILES for Sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CN.[Na+].
What is the InChIKey of Sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine?
The InChIKey is NRMIWMCNYYMNDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O7S.CH5N.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;1-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);2H2,1H3;/q;;+1/p-1.
What are the key properties of Sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine?
Sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine has a molecular weight of 475.60 g/mol, XLogP of not available, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine is sourced from PubChem (CID 87390013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).