sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride

C16H31NaO7S — CID 173009804

IUPACsodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride
SMILESCCCCCCC(C(=O)O)C(CCCCCC)(C(=O)O)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C16H30O7S.Na.H/c1-3-5-7-9-11-13(14(17)18)16(15(19)20,24(21,22)23)12-10-8-6-4-2;;/h13H,3-12H2,1-2H3,(H,17,18)(H,19,20)(H,21,22,23);;/q;+1;-1
InChIKeyIONYQUCYOKYWEA-UHFFFAOYSA-N
MW390.47 g/mol
LogP0.46
Rot. Bonds14

About sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride

sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride (PubChem CID 173009804) has the molecular formula C16H31NaO7S and a molecular weight of 390.47 g/mol. Its IUPAC name is sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride.

Molecular Properties

Compound Namesodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride
PubChem CID173009804
Molecular FormulaC16H31NaO7S
Molecular Weight390.47 g/mol
Exact Mass390.17
IUPAC Namesodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride
SMILESCCCCCCC(C(=O)O)C(CCCCCC)(C(=O)O)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C16H30O7S.Na.H/c1-3-5-7-9-11-13(14(17)18)16(15(19)20,24(21,22)23)12-10-8-6-4-2;;/h13H,3-12H2,1-2H3,(H,17,18)(H,19,20)(H,21,22,23);;/q;+1;-1
InChIKeyIONYQUCYOKYWEA-UHFFFAOYSA-N
XLogP0.46
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 50.46
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
magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride
CID 174056116
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
disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate
CID 139794845
disodium;2,3-di(hexacosyl)-2-sulfopentanedioate
CID 139794799

Frequently Asked Questions

What is the IUPAC name of sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride?
The IUPAC name of sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride (CID 173009804) is sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride.
What is the SMILES notation for sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride?
The canonical SMILES for sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride is CCCCCCC(C(=O)O)C(CCCCCC)(C(=O)O)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride?
The InChIKey is IONYQUCYOKYWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O7S.Na.H/c1-3-5-7-9-11-13(14(17)18)16(15(19)20,24(21,22)23)12-10-8-6-4-2;;/h13H,3-12H2,1-2H3,(H,17,18)(H,19,20)(H,21,22,23);;/q;+1;-1.
What are the key properties of sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride?
sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride has a molecular weight of 390.47 g/mol, XLogP of 0.46, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride is sourced from PubChem (CID 173009804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).