2,4-dimethyl-3,3-disulfo-2-(trimethylazaniumyl)docosanoate

C27H55NO8S2 — CID 118353126

IUPAC2,4-dimethyl-3,3-disulfo-2-(trimethylazaniumyl)docosanoate
SMILESCCCCCCCCCCCCCCCCCCC(C)C(C(C)(C(=O)[O-])[N+](C)(C)C)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C27H55NO8S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2)27(37(31,32)33,38(34,35)36)26(3,25(29)30)28(4,5)6/h24H,7-23H2,1-6H3,(H2-,29,30,31,32,33,34,35,36)
InChIKeyRPESUTZQBNPFMK-UHFFFAOYSA-N
MW585.87 g/mol
LogP4.96
Rot. Bonds23

About 2,4-dimethyl-3,3-disulfo-2-(trimethylazaniumyl)docosanoate

2,4-dimethyl-3,3-disulfo-2-(trimethylazaniumyl)docosanoate (PubChem CID 118353126) has the molecular formula C27H55NO8S2 and a molecular weight of 585.87 g/mol. Its IUPAC name is 2,4-dimethyl-3,3-disulfo-2-(trimethylazaniumyl)docosanoate.

Molecular Properties

Compound Name2,4-dimethyl-3,3-disulfo-2-(trimethylazaniumyl)docosanoate
PubChem CID118353126
Molecular FormulaC27H55NO8S2
Molecular Weight585.87 g/mol
Exact Mass585.34
IUPAC Name2,4-dimethyl-3,3-disulfo-2-(trimethylazaniumyl)docosanoate
SMILESCCCCCCCCCCCCCCCCCCC(C)C(C(C)(C(=O)[O-])[N+](C)(C)C)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C27H55NO8S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2)27(37(31,32)33,38(34,35)36)26(3,25(29)30)28(4,5)6/h24H,7-23H2,1-6H3,(H2-,29,30,31,32,33,34,35,36)
InChIKeyRPESUTZQBNPFMK-UHFFFAOYSA-N
XLogP4.96
TPSA148.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.87
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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2,3-dimethylundecan-2-amine;sulfuric acid
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2-[dimethyl(octadecan-2-yl)azaniumyl]-2-methyl-5-sulfopentanoate
CID 19821438
potassium 2,2,3-trimethylheptanoate
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CID 87353900
3-tert-butyl-3-hydroxy-2-sulfo-2-(trimethylazaniumyl)pentadecanoate
CID 18348316
azanium;2,3-dimethylhenicosan-2-yl(trimethyl)azanium;dichloride
CID 141486258
3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium
CID 173095803
2-chloro-2,3-dimethylnonane
CID 87897655
heptatriacontane-12-sulfonic acid
CID 175166890

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3,3-disulfo-2-(trimethylazaniumyl)docosanoate?
The IUPAC name of 2,4-dimethyl-3,3-disulfo-2-(trimethylazaniumyl)docosanoate (CID 118353126) is 2,4-dimethyl-3,3-disulfo-2-(trimethylazaniumyl)docosanoate.
What is the SMILES notation for 2,4-dimethyl-3,3-disulfo-2-(trimethylazaniumyl)docosanoate?
The canonical SMILES for 2,4-dimethyl-3,3-disulfo-2-(trimethylazaniumyl)docosanoate is CCCCCCCCCCCCCCCCCCC(C)C(C(C)(C(=O)[O-])[N+](C)(C)C)(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 2,4-dimethyl-3,3-disulfo-2-(trimethylazaniumyl)docosanoate?
The InChIKey is RPESUTZQBNPFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO8S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2)27(37(31,32)33,38(34,35)36)26(3,25(29)30)28(4,5)6/h24H,7-23H2,1-6H3,(H2-,29,30,31,32,33,34,35,36).
What are the key properties of 2,4-dimethyl-3,3-disulfo-2-(trimethylazaniumyl)docosanoate?
2,4-dimethyl-3,3-disulfo-2-(trimethylazaniumyl)docosanoate has a molecular weight of 585.87 g/mol, XLogP of 4.96, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3,3-disulfo-2-(trimethylazaniumyl)docosanoate is sourced from PubChem (CID 118353126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).