5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium)

C18H30N4O6S2 — CID 18926785

IUPAC5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium)
SMILESC[NH+](C)C.C[NH+](C)C.Nc1ccc(-c2ccc(N)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
InChIInChI=1S/C12H12N2O6S2.2C3H9N/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20;2*1-4(2)3/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20);2*1-3H3
InChIKeyLMJPRXCRSPQUQQ-UHFFFAOYSA-N
MW462.59 g/mol
LogP-2.15
Rot. Bonds3

About 5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium)

5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium) (PubChem CID 18926785) has the molecular formula C18H30N4O6S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium).

Molecular Properties

Compound Name5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium)
PubChem CID18926785
Molecular FormulaC18H30N4O6S2
Molecular Weight462.59 g/mol
Exact Mass462.16
IUPAC Name5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium)
SMILESC[NH+](C)C.C[NH+](C)C.Nc1ccc(-c2ccc(N)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
InChIInChI=1S/C12H12N2O6S2.2C3H9N/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20;2*1-4(2)3/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20);2*1-3H3
InChIKeyLMJPRXCRSPQUQQ-UHFFFAOYSA-N
XLogP-2.15
TPSA175.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 5-2.15
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

5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(tripentylazanium)
CID 18926774
lithium 2,5-diaminobenzenesulfonate
CID 101305300
2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium
CID 139769858
2,5-diaminobenzenesulfonate;diethyl(methyl)azanium
CID 139769754
2,5-diaminobenzenesulfonate;dimethylazanium
CID 139769765
2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium
CID 139769865
sodium 5-amino-2-chlorobenzenesulfonate
CID 102504052
calcium bis(5-amino-2-chlorobenzenesulfonate)
CID 102504051
sodium 2,4-diaminobenzenesulfonate
CID 23678866
aluminum tris(2,4-diaminobenzenesulfonate)
CID 175222789
trisodium;5-aminobenzene-1,2,3-trisulfonate
CID 101305558
2,5-diaminobenzenesulfonate;pentylazanium
CID 139769798

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium)?
The IUPAC name of 5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium) (CID 18926785) is 5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium).
What is the SMILES notation for 5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium)?
The canonical SMILES for 5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium) is C[NH+](C)C.C[NH+](C)C.Nc1ccc(-c2ccc(N)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.
What is the InChIKey of 5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium)?
The InChIKey is LMJPRXCRSPQUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S2.2C3H9N/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20;2*1-4(2)3/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20);2*1-3H3.
What are the key properties of 5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium)?
5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium) has a molecular weight of 462.59 g/mol, XLogP of -2.15, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium) is sourced from PubChem (CID 18926785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).