[carboxy(disulfo)methyl]-dimethyl-(sulfomethyl)azanium

C5H12NO11S3+ — CID 88622193

IUPAC[carboxy(disulfo)methyl]-dimethyl-(sulfomethyl)azanium
SMILESC[N+](C)(CS(=O)(=O)O)C(C(=O)O)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H11NO11S3/c1-6(2,3-18(9,10)11)5(4(7)8,19(12,13)14)20(15,16)17/h3H2,1-2H3,(H3-,7,8,9,10,11,12,13,14,15,16,17)/p+1
InChIKeySFUDJYBALMUGMO-UHFFFAOYSA-O
MW358.35 g/mol
LogP-2.58
Rot. Bonds6

About [carboxy(disulfo)methyl]-dimethyl-(sulfomethyl)azanium

[carboxy(disulfo)methyl]-dimethyl-(sulfomethyl)azanium (PubChem CID 88622193) has the molecular formula C5H12NO11S3+ and a molecular weight of 358.35 g/mol. Its IUPAC name is [carboxy(disulfo)methyl]-dimethyl-(sulfomethyl)azanium.

Molecular Properties

Compound Name[carboxy(disulfo)methyl]-dimethyl-(sulfomethyl)azanium
PubChem CID88622193
Molecular FormulaC5H12NO11S3+
Molecular Weight358.35 g/mol
Exact Mass357.96
IUPAC Name[carboxy(disulfo)methyl]-dimethyl-(sulfomethyl)azanium
SMILESC[N+](C)(CS(=O)(=O)O)C(C(=O)O)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H11NO11S3/c1-6(2,3-18(9,10)11)5(4(7)8,19(12,13)14)20(15,16)17/h3H2,1-2H3,(H3-,7,8,9,10,11,12,13,14,15,16,17)/p+1
InChIKeySFUDJYBALMUGMO-UHFFFAOYSA-O
XLogP-2.58
TPSA200.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 5-2.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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]-dimethyl-(sulfomethyl)azanium?
The IUPAC name of [carboxy(disulfo)methyl]-dimethyl-(sulfomethyl)azanium (CID 88622193) is [carboxy(disulfo)methyl]-dimethyl-(sulfomethyl)azanium.
What is the SMILES notation for [carboxy(disulfo)methyl]-dimethyl-(sulfomethyl)azanium?
The canonical SMILES for [carboxy(disulfo)methyl]-dimethyl-(sulfomethyl)azanium is C[N+](C)(CS(=O)(=O)O)C(C(=O)O)(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of [carboxy(disulfo)methyl]-dimethyl-(sulfomethyl)azanium?
The InChIKey is SFUDJYBALMUGMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11NO11S3/c1-6(2,3-18(9,10)11)5(4(7)8,19(12,13)14)20(15,16)17/h3H2,1-2H3,(H3-,7,8,9,10,11,12,13,14,15,16,17)/p+1.
What are the key properties of [carboxy(disulfo)methyl]-dimethyl-(sulfomethyl)azanium?
[carboxy(disulfo)methyl]-dimethyl-(sulfomethyl)azanium has a molecular weight of 358.35 g/mol, XLogP of -2.58, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [carboxy(disulfo)methyl]-dimethyl-(sulfomethyl)azanium is sourced from PubChem (CID 88622193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).