sodium [2-amino-5-(diethylamino)phenyl]sulfanyl sulfate

C10H15N2NaO4S2 — CID 176656196

IUPACsodium [2-amino-5-(diethylamino)phenyl]sulfanyl sulfate
SMILESCCN(CC)c1ccc(N)c(SOS(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C10H16N2O4S2.Na/c1-3-12(4-2)8-5-6-9(11)10(7-8)17-16-18(13,14)15;/h5-7H,3-4,11H2,1-2H3,(H,13,14,15);/q;+1/p-1
InChIKeyYAYQOXDWFRAOCN-UHFFFAOYSA-M
MW314.36 g/mol
LogP-1.40
Rot. Bonds6

About sodium [2-amino-5-(diethylamino)phenyl]sulfanyl sulfate

sodium [2-amino-5-(diethylamino)phenyl]sulfanyl sulfate (PubChem CID 176656196) has the molecular formula C10H15N2NaO4S2 and a molecular weight of 314.36 g/mol. Its IUPAC name is sodium [2-amino-5-(diethylamino)phenyl]sulfanyl sulfate.

Molecular Properties

Compound Namesodium [2-amino-5-(diethylamino)phenyl]sulfanyl sulfate
PubChem CID176656196
Molecular FormulaC10H15N2NaO4S2
Molecular Weight314.36 g/mol
Exact Mass314.04
IUPAC Namesodium [2-amino-5-(diethylamino)phenyl]sulfanyl sulfate
SMILESCCN(CC)c1ccc(N)c(SOS(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C10H16N2O4S2.Na/c1-3-12(4-2)8-5-6-9(11)10(7-8)17-16-18(13,14)15;/h5-7H,3-4,11H2,1-2H3,(H,13,14,15);/q;+1/p-1
InChIKeyYAYQOXDWFRAOCN-UHFFFAOYSA-M
XLogP-1.40
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 5-1.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N,4-N,2-triethylbenzene-1,4-diamine;hydrochloride
CID 68622660
1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine
CID 56831943
2-amino-4-(diethylamino)benzenesulfonamide
CID 79460140
4-N,4-N-diethyl-2-N,2-N-dimethylbenzene-1,2,4-triamine;sulfuric acid;hydrate
CID 70407721
N-[[2-amino-5-(diethylamino)phenyl]methyl]methanesulfonamide
CID 56991431
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate
CID 22486762
1-N,1-N-diethyl-4-fluorobenzene-1,3-diamine
CID 39237480
N-[1-[2-amino-5-(diethylamino)phenyl]-1-(methanesulfonamido)ethyl]methanesulfonamide
CID 88656162
potassium 1-(diethylamino)-4-sulfonatosulfanylbenzene
CID 21204713
ethyl 2-amino-5-[ethyl(2-methylpropyl)amino]benzoate
CID 61307468
N,N-diethyl-4-methylsulfonylaniline
CID 145223146
calcium bis(3-(diethylamino)benzenesulfonate)
CID 102504056

Frequently Asked Questions

What is the IUPAC name of sodium [2-amino-5-(diethylamino)phenyl]sulfanyl sulfate?
The IUPAC name of sodium [2-amino-5-(diethylamino)phenyl]sulfanyl sulfate (CID 176656196) is sodium [2-amino-5-(diethylamino)phenyl]sulfanyl sulfate.
What is the SMILES notation for sodium [2-amino-5-(diethylamino)phenyl]sulfanyl sulfate?
The canonical SMILES for sodium [2-amino-5-(diethylamino)phenyl]sulfanyl sulfate is CCN(CC)c1ccc(N)c(SOS(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium [2-amino-5-(diethylamino)phenyl]sulfanyl sulfate?
The InChIKey is YAYQOXDWFRAOCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N2O4S2.Na/c1-3-12(4-2)8-5-6-9(11)10(7-8)17-16-18(13,14)15;/h5-7H,3-4,11H2,1-2H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium [2-amino-5-(diethylamino)phenyl]sulfanyl sulfate?
sodium [2-amino-5-(diethylamino)phenyl]sulfanyl sulfate has a molecular weight of 314.36 g/mol, XLogP of -1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-amino-5-(diethylamino)phenyl]sulfanyl sulfate is sourced from PubChem (CID 176656196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).