4,6-diaminobenzene-1,3-disulfonate;bis(dibenzyl(methyl)azanium)

C36H42N4O6S2 — CID 139769812

IUPAC4,6-diaminobenzene-1,3-disulfonate;bis(dibenzyl(methyl)azanium)
SMILESC[NH+](Cc1ccccc1)Cc1ccccc1.C[NH+](Cc1ccccc1)Cc1ccccc1.Nc1cc(N)c(S(=O)(=O)[O-])cc1S(=O)(=O)[O-]
InChIInChI=1S/2C15H17N.C6H8N2O6S2/c2*1-16(12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15;7-3-1-4(8)6(16(12,13)14)2-5(3)15(9,10)11/h2*2-11H,12-13H2,1H3;1-2H,7-8H2,(H,9,10,11)(H,12,13,14)
InChIKeyXFCCEKRKEADGCG-UHFFFAOYSA-N
MW690.89 g/mol
LogP2.46
Rot. Bonds10

About 4,6-diaminobenzene-1,3-disulfonate;bis(dibenzyl(methyl)azanium)

4,6-diaminobenzene-1,3-disulfonate;bis(dibenzyl(methyl)azanium) (PubChem CID 139769812) has the molecular formula C36H42N4O6S2 and a molecular weight of 690.89 g/mol. Its IUPAC name is 4,6-diaminobenzene-1,3-disulfonate;bis(dibenzyl(methyl)azanium).

Molecular Properties

Compound Name4,6-diaminobenzene-1,3-disulfonate;bis(dibenzyl(methyl)azanium)
PubChem CID139769812
Molecular FormulaC36H42N4O6S2
Molecular Weight690.89 g/mol
Exact Mass690.25
IUPAC Name4,6-diaminobenzene-1,3-disulfonate;bis(dibenzyl(methyl)azanium)
SMILESC[NH+](Cc1ccccc1)Cc1ccccc1.C[NH+](Cc1ccccc1)Cc1ccccc1.Nc1cc(N)c(S(=O)(=O)[O-])cc1S(=O)(=O)[O-]
InChIInChI=1S/2C15H17N.C6H8N2O6S2/c2*1-16(12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15;7-3-1-4(8)6(16(12,13)14)2-5(3)15(9,10)11/h2*2-11H,12-13H2,1H3;1-2H,7-8H2,(H,9,10,11)(H,12,13,14)
InChIKeyXFCCEKRKEADGCG-UHFFFAOYSA-N
XLogP2.46
TPSA175.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.89
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;4,6-diaminobenzene-1,3-disulfonate
CID 139977776
4,6-diaminobenzene-1,3-disulfonate;bis(dimethylazanium)
CID 139769877
benzyl-[2-(diaminomethylideneazaniumyl)ethyl]-methylazanium sulfate
CID 135804033
tripotassium;5-aminobenzene-1,2,4-trisulfonate
CID 101305566
2,5-diaminobenzenesulfonate;diethyl(methyl)azanium
CID 139769754
lithium 2-aminobenzenesulfonate
CID 59248314
benzyl(dimethyl)azanium;propane-1-sulfonate
CID 22217691
2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium
CID 139769858
lithium 2,5-diaminobenzenesulfonate
CID 101305300
sodium 2,4-diaminobenzenesulfonate
CID 23678866
aluminum tris(2,4-diaminobenzenesulfonate)
CID 175222789
2,5-diaminobenzenesulfonate;dimethylazanium
CID 139769765

Frequently Asked Questions

What is the IUPAC name of 4,6-diaminobenzene-1,3-disulfonate;bis(dibenzyl(methyl)azanium)?
The IUPAC name of 4,6-diaminobenzene-1,3-disulfonate;bis(dibenzyl(methyl)azanium) (CID 139769812) is 4,6-diaminobenzene-1,3-disulfonate;bis(dibenzyl(methyl)azanium).
What is the SMILES notation for 4,6-diaminobenzene-1,3-disulfonate;bis(dibenzyl(methyl)azanium)?
The canonical SMILES for 4,6-diaminobenzene-1,3-disulfonate;bis(dibenzyl(methyl)azanium) is C[NH+](Cc1ccccc1)Cc1ccccc1.C[NH+](Cc1ccccc1)Cc1ccccc1.Nc1cc(N)c(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].
What is the InChIKey of 4,6-diaminobenzene-1,3-disulfonate;bis(dibenzyl(methyl)azanium)?
The InChIKey is XFCCEKRKEADGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H17N.C6H8N2O6S2/c2*1-16(12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15;7-3-1-4(8)6(16(12,13)14)2-5(3)15(9,10)11/h2*2-11H,12-13H2,1H3;1-2H,7-8H2,(H,9,10,11)(H,12,13,14).
What are the key properties of 4,6-diaminobenzene-1,3-disulfonate;bis(dibenzyl(methyl)azanium)?
4,6-diaminobenzene-1,3-disulfonate;bis(dibenzyl(methyl)azanium) has a molecular weight of 690.89 g/mol, XLogP of 2.46, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diaminobenzene-1,3-disulfonate;bis(dibenzyl(methyl)azanium) is sourced from PubChem (CID 139769812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).