2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium

C11H21N3O3S — CID 139769858

IUPAC2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium
SMILESCC(C)[NH+](C)C.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;1-5(2)6(3)4/h1-3H,7-8H2,(H,9,10,11);5H,1-4H3
InChIKeyYVZSQBCPHGLERH-UHFFFAOYSA-N
MW275.37 g/mol
LogP-0.71
Rot. Bonds2

About 2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium

2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium (PubChem CID 139769858) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium.

Molecular Properties

Compound Name2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium
PubChem CID139769858
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium
SMILESCC(C)[NH+](C)C.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;1-5(2)6(3)4/h1-3H,7-8H2,(H,9,10,11);5H,1-4H3
InChIKeyYVZSQBCPHGLERH-UHFFFAOYSA-N
XLogP-0.71
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 5-0.71
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'}

Analyze 2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium
CID 139769865
lithium 2,5-diaminobenzenesulfonate
CID 101305300
2,5-diaminobenzenesulfonate;dimethylazanium
CID 139769765
2,5-diaminobenzenesulfonate;diethyl(methyl)azanium
CID 139769754
5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium)
CID 18926785
2,5-diaminobenzenesulfonate;pentylazanium
CID 139769798
sodium 2,4-diaminobenzenesulfonate
CID 23678866
aluminum tris(2,4-diaminobenzenesulfonate)
CID 175222789
lithium 2-amino-5-methoxybenzenesulfonate
CID 101304006
sodium 5-amino-2-chlorobenzenesulfonate
CID 102504052
calcium bis(5-amino-2-chlorobenzenesulfonate)
CID 102504051
tripotassium;5-aminobenzene-1,2,4-trisulfonate
CID 101305566

Frequently Asked Questions

What is the IUPAC name of 2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium?
The IUPAC name of 2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium (CID 139769858) is 2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium.
What is the SMILES notation for 2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium?
The canonical SMILES for 2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium is CC(C)[NH+](C)C.Nc1ccc(N)c(S(=O)(=O)[O-])c1.
What is the InChIKey of 2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium?
The InChIKey is YVZSQBCPHGLERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S.C5H13N/c7-4-1-2-5(8)6(3-4)12(9,10)11;1-5(2)6(3)4/h1-3H,7-8H2,(H,9,10,11);5H,1-4H3.
What are the key properties of 2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium?
2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium has a molecular weight of 275.37 g/mol, XLogP of -0.71, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium is sourced from PubChem (CID 139769858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).