[carboxy(disulfo)methyl]-trimethylazanium

C5H12NO8S2+ — CID 19843589

IUPAC[carboxy(disulfo)methyl]-trimethylazanium
SMILESC[N+](C)(C)C(C(=O)O)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H11NO8S2/c1-6(2,3)5(4(7)8,15(9,10)11)16(12,13)14/h1-3H3,(H2-,7,8,9,10,11,12,13,14)/p+1
InChIKeyGFACKLMMIQOANI-UHFFFAOYSA-O
MW278.28 g/mol
LogP-1.79
Rot. Bonds4

About [carboxy(disulfo)methyl]-trimethylazanium

[carboxy(disulfo)methyl]-trimethylazanium (PubChem CID 19843589) has the molecular formula C5H12NO8S2+ and a molecular weight of 278.28 g/mol. Its IUPAC name is [carboxy(disulfo)methyl]-trimethylazanium.

Molecular Properties

Compound Name[carboxy(disulfo)methyl]-trimethylazanium
PubChem CID19843589
Molecular FormulaC5H12NO8S2+
Molecular Weight278.28 g/mol
Exact Mass278.00
IUPAC Name[carboxy(disulfo)methyl]-trimethylazanium
SMILESC[N+](C)(C)C(C(=O)O)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H11NO8S2/c1-6(2,3)5(4(7)8,15(9,10)11)16(12,13)14/h1-3H3,(H2-,7,8,9,10,11,12,13,14)/p+1
InChIKeyGFACKLMMIQOANI-UHFFFAOYSA-O
XLogP-1.79
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [carboxy(disulfo)methyl]-trimethylazanium?
The IUPAC name of [carboxy(disulfo)methyl]-trimethylazanium (CID 19843589) is [carboxy(disulfo)methyl]-trimethylazanium.
What is the SMILES notation for [carboxy(disulfo)methyl]-trimethylazanium?
The canonical SMILES for [carboxy(disulfo)methyl]-trimethylazanium is C[N+](C)(C)C(C(=O)O)(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of [carboxy(disulfo)methyl]-trimethylazanium?
The InChIKey is GFACKLMMIQOANI-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11NO8S2/c1-6(2,3)5(4(7)8,15(9,10)11)16(12,13)14/h1-3H3,(H2-,7,8,9,10,11,12,13,14)/p+1.
What are the key properties of [carboxy(disulfo)methyl]-trimethylazanium?
[carboxy(disulfo)methyl]-trimethylazanium has a molecular weight of 278.28 g/mol, XLogP of -1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [carboxy(disulfo)methyl]-trimethylazanium is sourced from PubChem (CID 19843589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).