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

C28H60N2O7S — CID 173238883

IUPACazane;2,2-didodecyl-3-sulfobutanedioic acid
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O.N.N
InChIInChI=1S/C28H54O7S.2H3N/c1-3-5-7-9-11-13-15-17-19-21-23-28(27(31)32,25(26(29)30)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
InChIKeyOIXWQQBITAACJT-UHFFFAOYSA-N
MW568.86 g/mol
LogP8.34
Rot. Bonds26

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

azane;2,2-didodecyl-3-sulfobutanedioic acid (PubChem CID 173238883) has the molecular formula C28H60N2O7S and a molecular weight of 568.86 g/mol. Its IUPAC name is azane;2,2-didodecyl-3-sulfobutanedioic acid.

Molecular Properties

Compound Nameazane;2,2-didodecyl-3-sulfobutanedioic acid
PubChem CID173238883
Molecular FormulaC28H60N2O7S
Molecular Weight568.86 g/mol
Exact Mass568.41
IUPAC Nameazane;2,2-didodecyl-3-sulfobutanedioic acid
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O.N.N
InChIInChI=1S/C28H54O7S.2H3N/c1-3-5-7-9-11-13-15-17-19-21-23-28(27(31)32,25(26(29)30)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
InChIKeyOIXWQQBITAACJT-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;2,2-dihexyl-3-sulfobutanedioic acid
CID 173036583
azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid
CID 173238893
2-hexyl-2-octyl-3-sulfobutanedioic acid
CID 88666278
CID 87087473
CID 87087473
2-butyl-2-nonyl-3-sulfobutanedioic acid
CID 88777214
(E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid
CID 162308281
2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid
CID 22623553
2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid
CID 158676054
2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid
CID 142735513
dilithium;2,2-di(docosyl)-3-sulfobutanedioate
CID 139794779
1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid
CID 151900782
dilithium;2,2-dihexadecyl-3-sulfobutanedioate
CID 139794854

Frequently Asked Questions

What is the IUPAC name of azane;2,2-didodecyl-3-sulfobutanedioic acid?
The IUPAC name of azane;2,2-didodecyl-3-sulfobutanedioic acid (CID 173238883) is azane;2,2-didodecyl-3-sulfobutanedioic acid.
What is the SMILES notation for azane;2,2-didodecyl-3-sulfobutanedioic acid?
The canonical SMILES for azane;2,2-didodecyl-3-sulfobutanedioic acid is CCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O.N.N.
What is the InChIKey of azane;2,2-didodecyl-3-sulfobutanedioic acid?
The InChIKey is OIXWQQBITAACJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O7S.2H3N/c1-3-5-7-9-11-13-15-17-19-21-23-28(27(31)32,25(26(29)30)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;2,2-didodecyl-3-sulfobutanedioic acid?
azane;2,2-didodecyl-3-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;2,2-didodecyl-3-sulfobutanedioic acid is sourced from PubChem (CID 173238883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).