sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride;2-(methylamino)acetic acid

C39H76NNaO16S2 — CID 173152723

IUPACsodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride;2-(methylamino)acetic acid
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.CCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.CNCC(=O)O.[H-].[Na+]
InChIInChI=1S/C20H38O7S.C16H30O7S.C3H7NO2.Na.H/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;1-2-3-4-5-6-7-8-9-10-11-12-23-16(19)14(13-15(17)18)24(20,21)22;1-4-2-3(5)6;;/h16-18H,5-15H2,1-4H3,(H,23,24,25);14H,2-13H2,1H3,(H,17,18)(H,20,21,22);4H,2H2,1H3,(H,5,6);;/q;;;+1;-1
InChIKeyRVLASGYTYAWKTB-UHFFFAOYSA-N
MW902.15 g/mol
LogP3.74
Rot. Bonds33

About sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride;2-(methylamino)acetic acid

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride;2-(methylamino)acetic acid (PubChem CID 173152723) has the molecular formula C39H76NNaO16S2 and a molecular weight of 902.15 g/mol. Its IUPAC name is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride;2-(methylamino)acetic acid.

Molecular Properties

Compound Namesodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride;2-(methylamino)acetic acid
PubChem CID173152723
Molecular FormulaC39H76NNaO16S2
Molecular Weight902.15 g/mol
Exact Mass901.45
IUPAC Namesodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride;2-(methylamino)acetic acid
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.CCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.CNCC(=O)O.[H-].[Na+]
InChIInChI=1S/C20H38O7S.C16H30O7S.C3H7NO2.Na.H/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;1-2-3-4-5-6-7-8-9-10-11-12-23-16(19)14(13-15(17)18)24(20,21)22;1-4-2-3(5)6;;/h16-18H,5-15H2,1-4H3,(H,23,24,25);14H,2-13H2,1H3,(H,17,18)(H,20,21,22);4H,2H2,1H3,(H,5,6);;/q;;;+1;-1
InChIKeyRVLASGYTYAWKTB-UHFFFAOYSA-N
XLogP3.74
TPSA274.27 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.15
LogP ≤ 53.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride;2-(methylamino)acetic acid 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

calcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
CID 173045641
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;λ2-stannane;dihydrofluoride
CID 173330805
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-(3-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid;hydride
CID 173081075
sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 173345327
calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
CID 174803252
dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid
CID 174803193
sodium 1-(2-ethylhexoxy)-4-hexoxy-1,4-dioxobutane-2-sulfonate
CID 23668662
sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride
CID 174643431
CID 87803052
CID 87803052

Frequently Asked Questions

What is the IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride;2-(methylamino)acetic acid?
The IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride;2-(methylamino)acetic acid (CID 173152723) is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride;2-(methylamino)acetic acid.
What is the SMILES notation for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride;2-(methylamino)acetic acid?
The canonical SMILES for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride;2-(methylamino)acetic acid is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.CCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.CNCC(=O)O.[H-].[Na+].
What is the InChIKey of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride;2-(methylamino)acetic acid?
The InChIKey is RVLASGYTYAWKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S.C16H30O7S.C3H7NO2.Na.H/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;1-2-3-4-5-6-7-8-9-10-11-12-23-16(19)14(13-15(17)18)24(20,21)22;1-4-2-3(5)6;;/h16-18H,5-15H2,1-4H3,(H,23,24,25);14H,2-13H2,1H3,(H,17,18)(H,20,21,22);4H,2H2,1H3,(H,5,6);;/q;;;+1;-1.
What are the key properties of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride;2-(methylamino)acetic acid?
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride;2-(methylamino)acetic acid has a molecular weight of 902.15 g/mol, XLogP of 3.74, 33 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride;2-(methylamino)acetic acid is sourced from PubChem (CID 173152723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).