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

C28H60N2O7S — CID 173066079

IUPACazane;2,3-didodecyl-2-sulfobutanedioic acid
SMILESCCCCCCCCCCCCC(C(=O)O)C(CCCCCCCCCCCC)(C(=O)O)S(=O)(=O)O.N.N
InChIInChI=1S/C28H54O7S.2H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25(26(29)30)28(27(31)32,36(33,34)35)24-22-20-18-16-14-12-10-8-6-4-2;;/h25H,3-24H2,1-2H3,(H,29,30)(H,31,32)(H,33,34,35);2*1H3
InChIKeyBIZJHNQUKIRLAP-UHFFFAOYSA-N
MW568.86 g/mol
LogP8.34
Rot. Bonds26

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

azane;2,3-didodecyl-2-sulfobutanedioic acid (PubChem CID 173066079) has the molecular formula C28H60N2O7S and a molecular weight of 568.86 g/mol. Its IUPAC name is azane;2,3-didodecyl-2-sulfobutanedioic acid.

Molecular Properties

Compound Nameazane;2,3-didodecyl-2-sulfobutanedioic acid
PubChem CID173066079
Molecular FormulaC28H60N2O7S
Molecular Weight568.86 g/mol
Exact Mass568.41
IUPAC Nameazane;2,3-didodecyl-2-sulfobutanedioic acid
SMILESCCCCCCCCCCCCC(C(=O)O)C(CCCCCCCCCCCC)(C(=O)O)S(=O)(=O)O.N.N
InChIInChI=1S/C28H54O7S.2H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25(26(29)30)28(27(31)32,36(33,34)35)24-22-20-18-16-14-12-10-8-6-4-2;;/h25H,3-24H2,1-2H3,(H,29,30)(H,31,32)(H,33,34,35);2*1H3
InChIKeyBIZJHNQUKIRLAP-UHFFFAOYSA-N
XLogP8.34
TPSA198.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.86
LogP ≤ 58.34
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-didecyl-2-sulfobutanedioic acid
CID 173238885
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-didodecyl-2-sulfobutanedioic acid?
The IUPAC name of azane;2,3-didodecyl-2-sulfobutanedioic acid (CID 173066079) is azane;2,3-didodecyl-2-sulfobutanedioic acid.
What is the SMILES notation for azane;2,3-didodecyl-2-sulfobutanedioic acid?
The canonical SMILES for azane;2,3-didodecyl-2-sulfobutanedioic acid is CCCCCCCCCCCCC(C(=O)O)C(CCCCCCCCCCCC)(C(=O)O)S(=O)(=O)O.N.N.
What is the InChIKey of azane;2,3-didodecyl-2-sulfobutanedioic acid?
The InChIKey is BIZJHNQUKIRLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O7S.2H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25(26(29)30)28(27(31)32,36(33,34)35)24-22-20-18-16-14-12-10-8-6-4-2;;/h25H,3-24H2,1-2H3,(H,29,30)(H,31,32)(H,33,34,35);2*1H3.
What are the key properties of azane;2,3-didodecyl-2-sulfobutanedioic acid?
azane;2,3-didodecyl-2-sulfobutanedioic acid has a molecular weight of 568.86 g/mol, XLogP of 8.34, 26 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,3-didodecyl-2-sulfobutanedioic acid is sourced from PubChem (CID 173066079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).