2,5-diaminobenzenesulfonate;diethyl(methyl)azanium

C11H21N3O3S — CID 139769754

IUPAC2,5-diaminobenzenesulfonate;diethyl(methyl)azanium
SMILESCC[NH+](C)CC.Nc1ccc(N)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C6H8N2O3S.C5H13N/c7-4-1-2-5(8)6(3-4)12(9,10)11;1-4-6(3)5-2/h1-3H,7-8H2,(H,9,10,11);4-5H2,1-3H3
InChIKeyRFZUUYBICHDIHA-UHFFFAOYSA-N
MW275.37 g/mol
LogP-0.70
Rot. Bonds3

About 2,5-diaminobenzenesulfonate;diethyl(methyl)azanium

2,5-diaminobenzenesulfonate;diethyl(methyl)azanium (PubChem CID 139769754) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2,5-diaminobenzenesulfonate;diethyl(methyl)azanium.

Molecular Properties

Compound Name2,5-diaminobenzenesulfonate;diethyl(methyl)azanium
PubChem CID139769754
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name2,5-diaminobenzenesulfonate;diethyl(methyl)azanium
SMILESCC[NH+](C)CC.Nc1ccc(N)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C6H8N2O3S.C5H13N/c7-4-1-2-5(8)6(3-4)12(9,10)11;1-4-6(3)5-2/h1-3H,7-8H2,(H,9,10,11);4-5H2,1-3H3
InChIKeyRFZUUYBICHDIHA-UHFFFAOYSA-N
XLogP-0.70
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-diaminobenzenesulfonate;diethyl(methyl)azanium?
The IUPAC name of 2,5-diaminobenzenesulfonate;diethyl(methyl)azanium (CID 139769754) is 2,5-diaminobenzenesulfonate;diethyl(methyl)azanium.
What is the SMILES notation for 2,5-diaminobenzenesulfonate;diethyl(methyl)azanium?
The canonical SMILES for 2,5-diaminobenzenesulfonate;diethyl(methyl)azanium is CC[NH+](C)CC.Nc1ccc(N)c(S(=O)(=O)[O-])c1.
What is the InChIKey of 2,5-diaminobenzenesulfonate;diethyl(methyl)azanium?
The InChIKey is RFZUUYBICHDIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S.C5H13N/c7-4-1-2-5(8)6(3-4)12(9,10)11;1-4-6(3)5-2/h1-3H,7-8H2,(H,9,10,11);4-5H2,1-3H3.
What are the key properties of 2,5-diaminobenzenesulfonate;diethyl(methyl)azanium?
2,5-diaminobenzenesulfonate;diethyl(methyl)azanium has a molecular weight of 275.37 g/mol, XLogP of -0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diaminobenzenesulfonate;diethyl(methyl)azanium is sourced from PubChem (CID 139769754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).