methanesulfonic acid;2-(trimethylazaniumyl)icosanoate

C24H51NO5S — CID 87353900

IUPACmethanesulfonic acid;2-(trimethylazaniumyl)icosanoate
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)[O-])[N+](C)(C)C.CS(=O)(=O)O
InChIInChI=1S/C23H47NO2.CH4O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23(25)26)24(2,3)4;1-5(2,3)4/h22H,5-21H2,1-4H3;1H3,(H,2,3,4)
InChIKeyBVXNRVKQEQUDLY-UHFFFAOYSA-N
MW465.74 g/mol
LogP4.97
Rot. Bonds19

About methanesulfonic acid;2-(trimethylazaniumyl)icosanoate

methanesulfonic acid;2-(trimethylazaniumyl)icosanoate (PubChem CID 87353900) has the molecular formula C24H51NO5S and a molecular weight of 465.74 g/mol. Its IUPAC name is methanesulfonic acid;2-(trimethylazaniumyl)icosanoate.

Molecular Properties

Compound Namemethanesulfonic acid;2-(trimethylazaniumyl)icosanoate
PubChem CID87353900
Molecular FormulaC24H51NO5S
Molecular Weight465.74 g/mol
Exact Mass465.35
IUPAC Namemethanesulfonic acid;2-(trimethylazaniumyl)icosanoate
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)[O-])[N+](C)(C)C.CS(=O)(=O)O
InChIInChI=1S/C23H47NO2.CH4O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23(25)26)24(2,3)4;1-5(2,3)4/h22H,5-21H2,1-4H3;1H3,(H,2,3,4)
InChIKeyBVXNRVKQEQUDLY-UHFFFAOYSA-N
XLogP4.97
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.74
LogP ≤ 54.97
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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Related Compounds

2-(tributylazaniumyl)dodecanoate
CID 20818039
sodium 2-iodododecanoate
CID 141360253
sodium 2-iodononanoate
CID 141360284
potassium 2-iodononanoate
CID 141360310
potassium 2-sulfohexadecanoate
CID 87204101
sodium 2-sulfododecanoate
CID 23687743
calcium bis(2-sulfohexadecanoate)
CID 139656098
(1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride
CID 51059942
dilithium;2-decylpropanedioate
CID 139411609
disilver;2-nonylpropanedioate
CID 22008246
(1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium
CID 51059941
(1-butoxy-1-oxododecan-2-yl)-trimethylazanium
CID 51059959

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2-(trimethylazaniumyl)icosanoate?
The IUPAC name of methanesulfonic acid;2-(trimethylazaniumyl)icosanoate (CID 87353900) is methanesulfonic acid;2-(trimethylazaniumyl)icosanoate.
What is the SMILES notation for methanesulfonic acid;2-(trimethylazaniumyl)icosanoate?
The canonical SMILES for methanesulfonic acid;2-(trimethylazaniumyl)icosanoate is CCCCCCCCCCCCCCCCCCC(C(=O)[O-])[N+](C)(C)C.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;2-(trimethylazaniumyl)icosanoate?
The InChIKey is BVXNRVKQEQUDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO2.CH4O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23(25)26)24(2,3)4;1-5(2,3)4/h22H,5-21H2,1-4H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;2-(trimethylazaniumyl)icosanoate?
methanesulfonic acid;2-(trimethylazaniumyl)icosanoate has a molecular weight of 465.74 g/mol, XLogP of 4.97, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2-(trimethylazaniumyl)icosanoate is sourced from PubChem (CID 87353900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).