disodium;N-(4-aminophenyl)sulfonyloctadecanamide;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride

C44H82N2Na2O10S2 — CID 173175094

IUPACdisodium;N-(4-aminophenyl)sulfonyloctadecanamide;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.CCCCCCCCCCCCCCCCCC(=O)NS(=O)(=O)c1ccc(N)cc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C24H42N2O3S.C20H38O7S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)26-30(28,29)23-20-18-22(25)19-21-23;1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;;;;/h18-21H,2-17,25H2,1H3,(H,26,27);16-18H,5-15H2,1-4H3,(H,23,24,25);;;;/q;;2*+1;2*-1
InChIKeyVUTNMWQVBJTCRJ-UHFFFAOYSA-N
MW909.26 g/mol
LogP4.72
Rot. Bonds34

About disodium;N-(4-aminophenyl)sulfonyloctadecanamide;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride

disodium;N-(4-aminophenyl)sulfonyloctadecanamide;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride (PubChem CID 173175094) has the molecular formula C44H82N2Na2O10S2 and a molecular weight of 909.26 g/mol. Its IUPAC name is disodium;N-(4-aminophenyl)sulfonyloctadecanamide;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride.

Molecular Properties

Compound Namedisodium;N-(4-aminophenyl)sulfonyloctadecanamide;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
PubChem CID173175094
Molecular FormulaC44H82N2Na2O10S2
Molecular Weight909.26 g/mol
Exact Mass908.52
IUPAC Namedisodium;N-(4-aminophenyl)sulfonyloctadecanamide;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.CCCCCCCCCCCCCCCCCC(=O)NS(=O)(=O)c1ccc(N)cc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C24H42N2O3S.C20H38O7S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)26-30(28,29)23-20-18-22(25)19-21-23;1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;;;;/h18-21H,2-17,25H2,1H3,(H,26,27);16-18H,5-15H2,1-4H3,(H,23,24,25);;;;/q;;2*+1;2*-1
InChIKeyVUTNMWQVBJTCRJ-UHFFFAOYSA-N
XLogP4.72
TPSA196.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500909.26
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze disodium;N-(4-aminophenyl)sulfonyloctadecanamide;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride with MolForge

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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
N-(4-aminophenyl)sulfonyloctadecanamide;titanium
CID 87794526
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate
CID 88821402
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
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine
CID 87390013
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;pentane
CID 155234916
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;hydroxy-oxo-[(E)-2-phenylethenoxy]phosphanium
CID 173327042
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;bis(cyclopenta-1,3-diene);hydride;titanium(2+)
CID 173190954
sodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate
CID 173448857
sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate
CID 58711088
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethene
CID 173092441

Frequently Asked Questions

What is the IUPAC name of disodium;N-(4-aminophenyl)sulfonyloctadecanamide;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride?
The IUPAC name of disodium;N-(4-aminophenyl)sulfonyloctadecanamide;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride (CID 173175094) is disodium;N-(4-aminophenyl)sulfonyloctadecanamide;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride.
What is the SMILES notation for disodium;N-(4-aminophenyl)sulfonyloctadecanamide;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride?
The canonical SMILES for disodium;N-(4-aminophenyl)sulfonyloctadecanamide;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.CCCCCCCCCCCCCCCCCC(=O)NS(=O)(=O)c1ccc(N)cc1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;N-(4-aminophenyl)sulfonyloctadecanamide;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride?
The InChIKey is VUTNMWQVBJTCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O3S.C20H38O7S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)26-30(28,29)23-20-18-22(25)19-21-23;1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;;;;/h18-21H,2-17,25H2,1H3,(H,26,27);16-18H,5-15H2,1-4H3,(H,23,24,25);;;;/q;;2*+1;2*-1.
What are the key properties of disodium;N-(4-aminophenyl)sulfonyloctadecanamide;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride?
disodium;N-(4-aminophenyl)sulfonyloctadecanamide;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride has a molecular weight of 909.26 g/mol, XLogP of 4.72, 34 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;N-(4-aminophenyl)sulfonyloctadecanamide;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride is sourced from PubChem (CID 173175094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).