trisodium;2-[4-[[2-amino-4-[bis(2-oxidoperoxysulfanyloxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate

C18H21N4Na3O14S4 — CID 22886089

IUPACtrisodium;2-[4-[[2-amino-4-[bis(2-oxidoperoxysulfanyloxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate
SMILESNc1cc(N(CCOSOO[O-])CCOSOO[O-])ccc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C18H24N4O14S4.3Na/c19-17-13-15(22(7-9-30-37-35-33-23)8-10-31-38-36-34-24)3-6-18(17)21-20-14-1-4-16(5-2-14)39(25,26)12-11-32-40(27,28)29;;;/h1-6,13,23-24H,7-12,19H2,(H,27,28,29);;;/q;3*+1/p-3/b21-20+;;;
InChIKeyRCIIHTFGNVHACO-BFUOAJNWSA-K
MW714.62 g/mol
LogP-8.64
Rot. Bonds20

About trisodium;2-[4-[[2-amino-4-[bis(2-oxidoperoxysulfanyloxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate

trisodium;2-[4-[[2-amino-4-[bis(2-oxidoperoxysulfanyloxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate (PubChem CID 22886089) has the molecular formula C18H21N4Na3O14S4 and a molecular weight of 714.62 g/mol. Its IUPAC name is trisodium;2-[4-[[2-amino-4-[bis(2-oxidoperoxysulfanyloxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate.

Molecular Properties

Compound Nametrisodium;2-[4-[[2-amino-4-[bis(2-oxidoperoxysulfanyloxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate
PubChem CID22886089
Molecular FormulaC18H21N4Na3O14S4
Molecular Weight714.62 g/mol
Exact Mass713.96
IUPAC Nametrisodium;2-[4-[[2-amino-4-[bis(2-oxidoperoxysulfanyloxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate
SMILESNc1cc(N(CCOSOO[O-])CCOSOO[O-])ccc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C18H24N4O14S4.3Na/c19-17-13-15(22(7-9-30-37-35-33-23)8-10-31-38-36-34-24)3-6-18(17)21-20-14-1-4-16(5-2-14)39(25,26)12-11-32-40(27,28)29;;;/h1-6,13,23-24H,7-12,19H2,(H,27,28,29);;;/q;3*+1/p-3/b21-20+;;;
InChIKeyRCIIHTFGNVHACO-BFUOAJNWSA-K
XLogP-8.64
TPSA256.05 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.62
LogP ≤ 5-8.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tetrasodium;2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-4-(sulfonatomethylamino)-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59836847
tetrasodium;2-[[2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-oxidoperoxysulfanylnaphthalene-1-sulfonate
CID 59858578
disodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate
CID 13007465
disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59794906
pentasodium;2-[[2,4-diamino-5-methyl-6-oxidoperoxysulfanyl-3-[[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate
CID 59858481
CID 160928997
CID 160928997
2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 13007468
disodium;4-acetamido-2-methyl-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59858344
tetrasodium;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate
CID 21028762
disodium;2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59836755
disodium;2,4-diamino-5-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59836876
disodium;2-(methyldiazenyl)-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate
CID 59858299

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[4-[[2-amino-4-[bis(2-oxidoperoxysulfanyloxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate?
The IUPAC name of trisodium;2-[4-[[2-amino-4-[bis(2-oxidoperoxysulfanyloxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate (CID 22886089) is trisodium;2-[4-[[2-amino-4-[bis(2-oxidoperoxysulfanyloxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate.
What is the SMILES notation for trisodium;2-[4-[[2-amino-4-[bis(2-oxidoperoxysulfanyloxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate?
The canonical SMILES for trisodium;2-[4-[[2-amino-4-[bis(2-oxidoperoxysulfanyloxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate is Nc1cc(N(CCOSOO[O-])CCOSOO[O-])ccc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[4-[[2-amino-4-[bis(2-oxidoperoxysulfanyloxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate?
The InChIKey is RCIIHTFGNVHACO-BFUOAJNWSA-K. The full InChI is InChI=1S/C18H24N4O14S4.3Na/c19-17-13-15(22(7-9-30-37-35-33-23)8-10-31-38-36-34-24)3-6-18(17)21-20-14-1-4-16(5-2-14)39(25,26)12-11-32-40(27,28)29;;;/h1-6,13,23-24H,7-12,19H2,(H,27,28,29);;;/q;3*+1/p-3/b21-20+;;;.
What are the key properties of trisodium;2-[4-[[2-amino-4-[bis(2-oxidoperoxysulfanyloxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate?
trisodium;2-[4-[[2-amino-4-[bis(2-oxidoperoxysulfanyloxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate has a molecular weight of 714.62 g/mol, XLogP of -8.64, 20 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[4-[[2-amino-4-[bis(2-oxidoperoxysulfanyloxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate is sourced from PubChem (CID 22886089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).