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

C16H36N2O7S — CID 173036583

IUPACazane;2,2-dihexyl-3-sulfobutanedioic acid
SMILESCCCCCCC(CCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O.N.N
InChIInChI=1S/C16H30O7S.2H3N/c1-3-5-7-9-11-16(15(19)20,12-10-8-6-4-2)13(14(17)18)24(21,22)23;;/h13H,3-12H2,1-2H3,(H,17,18)(H,19,20)(H,21,22,23);2*1H3
InChIKeyLTJGZGZJKQWHTK-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.66
Rot. Bonds14

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

azane;2,2-dihexyl-3-sulfobutanedioic acid (PubChem CID 173036583) has the molecular formula C16H36N2O7S and a molecular weight of 400.54 g/mol. Its IUPAC name is azane;2,2-dihexyl-3-sulfobutanedioic acid.

Molecular Properties

Compound Nameazane;2,2-dihexyl-3-sulfobutanedioic acid
PubChem CID173036583
Molecular FormulaC16H36N2O7S
Molecular Weight400.54 g/mol
Exact Mass400.22
IUPAC Nameazane;2,2-dihexyl-3-sulfobutanedioic acid
SMILESCCCCCCC(CCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O.N.N
InChIInChI=1S/C16H30O7S.2H3N/c1-3-5-7-9-11-16(15(19)20,12-10-8-6-4-2)13(14(17)18)24(21,22)23;;/h13H,3-12H2,1-2H3,(H,17,18)(H,19,20)(H,21,22,23);2*1H3
InChIKeyLTJGZGZJKQWHTK-UHFFFAOYSA-N
XLogP3.66
TPSA198.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.66
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-di(pentadecyl)-3-sulfobutanedioic acid
CID 173238893
azane;2,2-didodecyl-3-sulfobutanedioic acid
CID 173238883
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-dihexyl-3-sulfobutanedioic acid?
The IUPAC name of azane;2,2-dihexyl-3-sulfobutanedioic acid (CID 173036583) is azane;2,2-dihexyl-3-sulfobutanedioic acid.
What is the SMILES notation for azane;2,2-dihexyl-3-sulfobutanedioic acid?
The canonical SMILES for azane;2,2-dihexyl-3-sulfobutanedioic acid is CCCCCCC(CCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O.N.N.
What is the InChIKey of azane;2,2-dihexyl-3-sulfobutanedioic acid?
The InChIKey is LTJGZGZJKQWHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O7S.2H3N/c1-3-5-7-9-11-16(15(19)20,12-10-8-6-4-2)13(14(17)18)24(21,22)23;;/h13H,3-12H2,1-2H3,(H,17,18)(H,19,20)(H,21,22,23);2*1H3.
What are the key properties of azane;2,2-dihexyl-3-sulfobutanedioic acid?
azane;2,2-dihexyl-3-sulfobutanedioic acid has a molecular weight of 400.54 g/mol, XLogP of 3.66, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,2-dihexyl-3-sulfobutanedioic acid is sourced from PubChem (CID 173036583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).