2-[dimethyl(octadecan-2-yl)azaniumyl]-2-methyl-5-sulfopentanoate

C26H53NO5S — CID 19821438

IUPAC2-[dimethyl(octadecan-2-yl)azaniumyl]-2-methyl-5-sulfopentanoate
SMILESCCCCCCCCCCCCCCCCC(C)[N+](C)(C)C(C)(CCCS(=O)(=O)O)C(=O)[O-]
InChIInChI=1S/C26H53NO5S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2)27(4,5)26(3,25(28)29)22-20-23-33(30,31)32/h24H,6-23H2,1-5H3,(H-,28,29,30,31,32)
InChIKeyBXZHLONPIFNYGG-UHFFFAOYSA-N
MW491.78 g/mol
LogP5.50
Rot. Bonds22

About 2-[dimethyl(octadecan-2-yl)azaniumyl]-2-methyl-5-sulfopentanoate

2-[dimethyl(octadecan-2-yl)azaniumyl]-2-methyl-5-sulfopentanoate (PubChem CID 19821438) has the molecular formula C26H53NO5S and a molecular weight of 491.78 g/mol. Its IUPAC name is 2-[dimethyl(octadecan-2-yl)azaniumyl]-2-methyl-5-sulfopentanoate.

Molecular Properties

Compound Name2-[dimethyl(octadecan-2-yl)azaniumyl]-2-methyl-5-sulfopentanoate
PubChem CID19821438
Molecular FormulaC26H53NO5S
Molecular Weight491.78 g/mol
Exact Mass491.36
IUPAC Name2-[dimethyl(octadecan-2-yl)azaniumyl]-2-methyl-5-sulfopentanoate
SMILESCCCCCCCCCCCCCCCCC(C)[N+](C)(C)C(C)(CCCS(=O)(=O)O)C(=O)[O-]
InChIInChI=1S/C26H53NO5S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2)27(4,5)26(3,25(28)29)22-20-23-33(30,31)32/h24H,6-23H2,1-5H3,(H-,28,29,30,31,32)
InChIKeyBXZHLONPIFNYGG-UHFFFAOYSA-N
XLogP5.50
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.78
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl(octadecan-2-yl)azaniumyl]-2-methyl-5-sulfopentanoate?
The IUPAC name of 2-[dimethyl(octadecan-2-yl)azaniumyl]-2-methyl-5-sulfopentanoate (CID 19821438) is 2-[dimethyl(octadecan-2-yl)azaniumyl]-2-methyl-5-sulfopentanoate.
What is the SMILES notation for 2-[dimethyl(octadecan-2-yl)azaniumyl]-2-methyl-5-sulfopentanoate?
The canonical SMILES for 2-[dimethyl(octadecan-2-yl)azaniumyl]-2-methyl-5-sulfopentanoate is CCCCCCCCCCCCCCCCC(C)[N+](C)(C)C(C)(CCCS(=O)(=O)O)C(=O)[O-].
What is the InChIKey of 2-[dimethyl(octadecan-2-yl)azaniumyl]-2-methyl-5-sulfopentanoate?
The InChIKey is BXZHLONPIFNYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53NO5S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(2)27(4,5)26(3,25(28)29)22-20-23-33(30,31)32/h24H,6-23H2,1-5H3,(H-,28,29,30,31,32).
What are the key properties of 2-[dimethyl(octadecan-2-yl)azaniumyl]-2-methyl-5-sulfopentanoate?
2-[dimethyl(octadecan-2-yl)azaniumyl]-2-methyl-5-sulfopentanoate has a molecular weight of 491.78 g/mol, XLogP of 5.50, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl(octadecan-2-yl)azaniumyl]-2-methyl-5-sulfopentanoate is sourced from PubChem (CID 19821438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).