azane;3-ethyl-2-hexyl-2-sulfobutanedioic acid

C12H25NO7S — CID 174630918

IUPACazane;3-ethyl-2-hexyl-2-sulfobutanedioic acid
SMILESCCCCCCC(C(=O)O)(C(CC)C(=O)O)S(=O)(=O)O.N
InChIInChI=1S/C12H22O7S.H3N/c1-3-5-6-7-8-12(11(15)16,20(17,18)19)9(4-2)10(13)14;/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)(H,17,18,19);1H3
InChIKeyBGJGOUWUIRZOLO-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.94
Rot. Bonds10

About azane;3-ethyl-2-hexyl-2-sulfobutanedioic acid

azane;3-ethyl-2-hexyl-2-sulfobutanedioic acid (PubChem CID 174630918) has the molecular formula C12H25NO7S and a molecular weight of 327.40 g/mol. Its IUPAC name is azane;3-ethyl-2-hexyl-2-sulfobutanedioic acid.

Molecular Properties

Compound Nameazane;3-ethyl-2-hexyl-2-sulfobutanedioic acid
PubChem CID174630918
Molecular FormulaC12H25NO7S
Molecular Weight327.40 g/mol
Exact Mass327.14
IUPAC Nameazane;3-ethyl-2-hexyl-2-sulfobutanedioic acid
SMILESCCCCCCC(C(=O)O)(C(CC)C(=O)O)S(=O)(=O)O.N
InChIInChI=1S/C12H22O7S.H3N/c1-3-5-6-7-8-12(11(15)16,20(17,18)19)9(4-2)10(13)14;/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)(H,17,18,19);1H3
InChIKeyBGJGOUWUIRZOLO-UHFFFAOYSA-N
XLogP1.94
TPSA163.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

azane;2,3-didecyl-2-sulfobutanedioic acid
CID 173238885
azane;2,3-didodecyl-2-sulfobutanedioic acid
CID 173066079
potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride
CID 173155049
sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride
CID 173009804
magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride
CID 174056116
2-sulfo-2-(1-sulfoethyl)octadecanoic acid
CID 173114289
3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid
CID 87451305
2,3-didodecyl-2-sulfopentanedioic acid
CID 139794809
2-ethyl-3,3-dimethyltetradecanoic acid
CID 175257487
3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium
CID 173095803
2,2-dihydroxyoctadecanoic acid;sulfuric acid
CID 175211687
azane;2,2-dihexyl-3-sulfobutanedioic acid
CID 173036583

Frequently Asked Questions

What is the IUPAC name of azane;3-ethyl-2-hexyl-2-sulfobutanedioic acid?
The IUPAC name of azane;3-ethyl-2-hexyl-2-sulfobutanedioic acid (CID 174630918) is azane;3-ethyl-2-hexyl-2-sulfobutanedioic acid.
What is the SMILES notation for azane;3-ethyl-2-hexyl-2-sulfobutanedioic acid?
The canonical SMILES for azane;3-ethyl-2-hexyl-2-sulfobutanedioic acid is CCCCCCC(C(=O)O)(C(CC)C(=O)O)S(=O)(=O)O.N.
What is the InChIKey of azane;3-ethyl-2-hexyl-2-sulfobutanedioic acid?
The InChIKey is BGJGOUWUIRZOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7S.H3N/c1-3-5-6-7-8-12(11(15)16,20(17,18)19)9(4-2)10(13)14;/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)(H,17,18,19);1H3.
What are the key properties of azane;3-ethyl-2-hexyl-2-sulfobutanedioic acid?
azane;3-ethyl-2-hexyl-2-sulfobutanedioic acid has a molecular weight of 327.40 g/mol, XLogP of 1.94, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-ethyl-2-hexyl-2-sulfobutanedioic acid is sourced from PubChem (CID 174630918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).