sodium;5-ethylnonane;2-sulfobutanedioic acid

C15H29NaO7S — CID 157434710

IUPACsodium;5-ethylnonane;2-sulfobutanedioic acid
SMILESC[CH-]CCC(CC)CCCC.O=C(O)CC(C(=O)O)S(=O)(=O)O.[Na+]
InChIInChI=1S/C11H23.C4H6O7S.Na/c1-4-7-9-11(6-3)10-8-5-2;5-3(6)1-2(4(7)8)12(9,10)11;/h4,11H,5-10H2,1-3H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q-1;;+1
InChIKeyZCBRLOLUVRSRMU-UHFFFAOYSA-N
MW376.45 g/mol
LogP0.01
Rot. Bonds11

About sodium;5-ethylnonane;2-sulfobutanedioic acid

sodium;5-ethylnonane;2-sulfobutanedioic acid (PubChem CID 157434710) has the molecular formula C15H29NaO7S and a molecular weight of 376.45 g/mol. Its IUPAC name is sodium;5-ethylnonane;2-sulfobutanedioic acid.

Molecular Properties

Compound Namesodium;5-ethylnonane;2-sulfobutanedioic acid
PubChem CID157434710
Molecular FormulaC15H29NaO7S
Molecular Weight376.45 g/mol
Exact Mass376.15
IUPAC Namesodium;5-ethylnonane;2-sulfobutanedioic acid
SMILESC[CH-]CCC(CC)CCCC.O=C(O)CC(C(=O)O)S(=O)(=O)O.[Na+]
InChIInChI=1S/C11H23.C4H6O7S.Na/c1-4-7-9-11(6-3)10-8-5-2;5-3(6)1-2(4(7)8)12(9,10)11;/h4,11H,5-10H2,1-3H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q-1;;+1
InChIKeyZCBRLOLUVRSRMU-UHFFFAOYSA-N
XLogP0.01
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium;bis(3-methanidylheptane);2-sulfobutanedioic acid
CID 88624874
sodium;azane;3-methanidylheptane;octane;2-sulfobutanedioic acid
CID 161230992
sodium;heptadecane;2-sulfobutanedioic acid
CID 174761700
2-sulfohexanoic acid
CID 71380963
potassium;hydride;2-sulfobutanedioic acid
CID 173197982
calcium;bis(octane);2-sulfobutanedioic acid
CID 87143470
barium(2+);2-sulfobutanedioic acid;bis(tridecane)
CID 158468828
N-octyloctan-1-amine;2-sulfobutanedioic acid
CID 87358391
2-sulfobutanedioic acid;hydrate
CID 87187855
dodecanamide;2-sulfobutanedioic acid
CID 22635291
disodium;hydride;phosphoric acid;2-sulfobutanedioic acid
CID 174265305
potassium;1-ethoxynonane;2-sulfobutanedioic acid
CID 122611023

Frequently Asked Questions

What is the IUPAC name of sodium;5-ethylnonane;2-sulfobutanedioic acid?
The IUPAC name of sodium;5-ethylnonane;2-sulfobutanedioic acid (CID 157434710) is sodium;5-ethylnonane;2-sulfobutanedioic acid.
What is the SMILES notation for sodium;5-ethylnonane;2-sulfobutanedioic acid?
The canonical SMILES for sodium;5-ethylnonane;2-sulfobutanedioic acid is C[CH-]CCC(CC)CCCC.O=C(O)CC(C(=O)O)S(=O)(=O)O.[Na+].
What is the InChIKey of sodium;5-ethylnonane;2-sulfobutanedioic acid?
The InChIKey is ZCBRLOLUVRSRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23.C4H6O7S.Na/c1-4-7-9-11(6-3)10-8-5-2;5-3(6)1-2(4(7)8)12(9,10)11;/h4,11H,5-10H2,1-3H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q-1;;+1.
What are the key properties of sodium;5-ethylnonane;2-sulfobutanedioic acid?
sodium;5-ethylnonane;2-sulfobutanedioic acid has a molecular weight of 376.45 g/mol, XLogP of 0.01, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-ethylnonane;2-sulfobutanedioic acid is sourced from PubChem (CID 157434710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).