azane;2,3-didecyl-2-sulfobutanedioic acid

C24H52N2O7S — CID 173238885

IUPACazane;2,3-didecyl-2-sulfobutanedioic acid
SMILESCCCCCCCCCCC(C(=O)O)C(CCCCCCCCCC)(C(=O)O)S(=O)(=O)O.N.N
InChIInChI=1S/C24H46O7S.2H3N/c1-3-5-7-9-11-13-15-17-19-21(22(25)26)24(23(27)28,32(29,30)31)20-18-16-14-12-10-8-6-4-2;;/h21H,3-20H2,1-2H3,(H,25,26)(H,27,28)(H,29,30,31);2*1H3
InChIKeyUSQNJNOJYZBHLV-UHFFFAOYSA-N
MW512.75 g/mol
LogP6.78
Rot. Bonds22

About azane;2,3-didecyl-2-sulfobutanedioic acid

azane;2,3-didecyl-2-sulfobutanedioic acid (PubChem CID 173238885) has the molecular formula C24H52N2O7S and a molecular weight of 512.75 g/mol. Its IUPAC name is azane;2,3-didecyl-2-sulfobutanedioic acid.

Molecular Properties

Compound Nameazane;2,3-didecyl-2-sulfobutanedioic acid
PubChem CID173238885
Molecular FormulaC24H52N2O7S
Molecular Weight512.75 g/mol
Exact Mass512.35
IUPAC Nameazane;2,3-didecyl-2-sulfobutanedioic acid
SMILESCCCCCCCCCCC(C(=O)O)C(CCCCCCCCCC)(C(=O)O)S(=O)(=O)O.N.N
InChIInChI=1S/C24H46O7S.2H3N/c1-3-5-7-9-11-13-15-17-19-21(22(25)26)24(23(27)28,32(29,30)31)20-18-16-14-12-10-8-6-4-2;;/h21H,3-20H2,1-2H3,(H,25,26)(H,27,28)(H,29,30,31);2*1H3
InChIKeyUSQNJNOJYZBHLV-UHFFFAOYSA-N
XLogP6.78
TPSA198.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.75
LogP ≤ 56.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-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
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
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992

Frequently Asked Questions

What is the IUPAC name of azane;2,3-didecyl-2-sulfobutanedioic acid?
The IUPAC name of azane;2,3-didecyl-2-sulfobutanedioic acid (CID 173238885) is azane;2,3-didecyl-2-sulfobutanedioic acid.
What is the SMILES notation for azane;2,3-didecyl-2-sulfobutanedioic acid?
The canonical SMILES for azane;2,3-didecyl-2-sulfobutanedioic acid is CCCCCCCCCCC(C(=O)O)C(CCCCCCCCCC)(C(=O)O)S(=O)(=O)O.N.N.
What is the InChIKey of azane;2,3-didecyl-2-sulfobutanedioic acid?
The InChIKey is USQNJNOJYZBHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O7S.2H3N/c1-3-5-7-9-11-13-15-17-19-21(22(25)26)24(23(27)28,32(29,30)31)20-18-16-14-12-10-8-6-4-2;;/h21H,3-20H2,1-2H3,(H,25,26)(H,27,28)(H,29,30,31);2*1H3.
What are the key properties of azane;2,3-didecyl-2-sulfobutanedioic acid?
azane;2,3-didecyl-2-sulfobutanedioic acid has a molecular weight of 512.75 g/mol, XLogP of 6.78, 22 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,3-didecyl-2-sulfobutanedioic acid is sourced from PubChem (CID 173238885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).