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

C42H78N4O6S2 — CID 18926774

IUPAC5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(tripentylazanium)
SMILESCCCCC[NH+](CCCCC)CCCCC.CCCCC[NH+](CCCCC)CCCCC.Nc1ccc(-c2ccc(N)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
InChIInChI=1S/2C15H33N.C12H12N2O6S2/c2*1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3;13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20/h2*4-15H2,1-3H3;1-6H,13-14H2,(H,15,16,17)(H,18,19,20)
InChIKeyXGJUHFLPCGPIRS-UHFFFAOYSA-N
MW799.24 g/mol
LogP7.21
Rot. Bonds27

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

5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(tripentylazanium) (PubChem CID 18926774) has the molecular formula C42H78N4O6S2 and a molecular weight of 799.24 g/mol. Its IUPAC name is 5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(tripentylazanium).

Molecular Properties

Compound Name5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(tripentylazanium)
PubChem CID18926774
Molecular FormulaC42H78N4O6S2
Molecular Weight799.24 g/mol
Exact Mass798.54
IUPAC Name5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(tripentylazanium)
SMILESCCCCC[NH+](CCCCC)CCCCC.CCCCC[NH+](CCCCC)CCCCC.Nc1ccc(-c2ccc(N)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
InChIInChI=1S/2C15H33N.C12H12N2O6S2/c2*1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3;13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20/h2*4-15H2,1-3H3;1-6H,13-14H2,(H,15,16,17)(H,18,19,20)
InChIKeyXGJUHFLPCGPIRS-UHFFFAOYSA-N
XLogP7.21
TPSA175.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.24
LogP ≤ 57.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium)
CID 18926785
2,3-diaminobenzenesulfonate;tripentylazanium
CID 139707306
2,5-diaminobenzenesulfonate;pentylazanium
CID 139769798
2,5-diaminobenzenesulfonate;diethyl(methyl)azanium
CID 139769754
lithium 2,5-diaminobenzenesulfonate
CID 101305300
3-hydroxybenzenesulfonate;trioctadecylazanium
CID 139841097
2,5-diaminobenzenesulfonate;dimethylazanium
CID 139769765
4-hydroxynaphthalene-1-sulfonate;tributylazanium
CID 87179244
3-fluoro-4-hexylsulfonylaniline
CID 81191687
2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium
CID 139769858
2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium
CID 139769865
tripentylazanium
CID 6993016

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(tripentylazanium)?
The IUPAC name of 5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(tripentylazanium) (CID 18926774) is 5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(tripentylazanium).
What is the SMILES notation for 5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(tripentylazanium)?
The canonical SMILES for 5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(tripentylazanium) is CCCCC[NH+](CCCCC)CCCCC.CCCCC[NH+](CCCCC)CCCCC.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(tripentylazanium)?
The InChIKey is XGJUHFLPCGPIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H33N.C12H12N2O6S2/c2*1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3;13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20/h2*4-15H2,1-3H3;1-6H,13-14H2,(H,15,16,17)(H,18,19,20).
What are the key properties of 5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(tripentylazanium)?
5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(tripentylazanium) has a molecular weight of 799.24 g/mol, XLogP of 7.21, 27 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(tripentylazanium) is sourced from PubChem (CID 18926774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).