2,5-diaminobenzenesulfonate;pentylazanium

C11H21N3O3S — CID 139769798

IUPAC2,5-diaminobenzenesulfonate;pentylazanium
SMILESCCCCC[NH3+].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;1-2-3-4-5-6/h1-3H,7-8H2,(H,9,10,11);2-6H2,1H3
InChIKeyKGAGXQGRGADVEM-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.17
Rot. Bonds4

About 2,5-diaminobenzenesulfonate;pentylazanium

2,5-diaminobenzenesulfonate;pentylazanium (PubChem CID 139769798) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2,5-diaminobenzenesulfonate;pentylazanium.

Molecular Properties

Compound Name2,5-diaminobenzenesulfonate;pentylazanium
PubChem CID139769798
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name2,5-diaminobenzenesulfonate;pentylazanium
SMILESCCCCC[NH3+].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;1-2-3-4-5-6/h1-3H,7-8H2,(H,9,10,11);2-6H2,1H3
InChIKeyKGAGXQGRGADVEM-UHFFFAOYSA-N
XLogP0.17
TPSA136.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(tripentylazanium)
CID 18926774
2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium
CID 139769858
2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium
CID 139769865
octylazanium;sulfate
CID 87714647
hexylazanium;sulfate
CID 88757421
methanesulfonate;bis(octadecylazanium)
CID 172868209
sodium 2,4-diaminobenzenesulfonate
CID 23678866
aluminum tris(2,4-diaminobenzenesulfonate)
CID 175222789
5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium)
CID 18926785

Frequently Asked Questions

What is the IUPAC name of 2,5-diaminobenzenesulfonate;pentylazanium?
The IUPAC name of 2,5-diaminobenzenesulfonate;pentylazanium (CID 139769798) is 2,5-diaminobenzenesulfonate;pentylazanium.
What is the SMILES notation for 2,5-diaminobenzenesulfonate;pentylazanium?
The canonical SMILES for 2,5-diaminobenzenesulfonate;pentylazanium is CCCCC[NH3+].Nc1ccc(N)c(S(=O)(=O)[O-])c1.
What is the InChIKey of 2,5-diaminobenzenesulfonate;pentylazanium?
The InChIKey is KGAGXQGRGADVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S.C5H13N/c7-4-1-2-5(8)6(3-4)12(9,10)11;1-2-3-4-5-6/h1-3H,7-8H2,(H,9,10,11);2-6H2,1H3.
What are the key properties of 2,5-diaminobenzenesulfonate;pentylazanium?
2,5-diaminobenzenesulfonate;pentylazanium has a molecular weight of 275.37 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diaminobenzenesulfonate;pentylazanium is sourced from PubChem (CID 139769798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).