disodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate

C18H21N3Na2O10S3 — CID 13007465

IUPACdisodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate
SMILESCCN(CCOS(=O)(=O)[O-])c1ccc(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C18H23N3O10S3.2Na/c1-2-21(11-12-30-33(24,25)26)17-7-3-15(4-8-17)19-20-16-5-9-18(10-6-16)32(22,23)14-13-31-34(27,28)29;;/h3-10H,2,11-14H2,1H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b20-19+;;
InChIKeyUVBLXBLXEIFQLD-LLIZZRELSA-L
MW581.56 g/mol
LogP-4.34
Rot. Bonds13

About disodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate

disodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate (PubChem CID 13007465) has the molecular formula C18H21N3Na2O10S3 and a molecular weight of 581.56 g/mol. Its IUPAC name is disodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate.

Molecular Properties

Compound Namedisodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate
PubChem CID13007465
Molecular FormulaC18H21N3Na2O10S3
Molecular Weight581.56 g/mol
Exact Mass581.02
IUPAC Namedisodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate
SMILESCCN(CCOS(=O)(=O)[O-])c1ccc(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C18H23N3O10S3.2Na/c1-2-21(11-12-30-33(24,25)26)17-7-3-15(4-8-17)19-20-16-5-9-18(10-6-16)32(22,23)14-13-31-34(27,28)29;;/h3-10H,2,11-14H2,1H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b20-19+;;
InChIKeyUVBLXBLXEIFQLD-LLIZZRELSA-L
XLogP-4.34
TPSA194.96 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.56
LogP ≤ 5-4.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

trisodium;2-[4-[[2-amino-4-[bis(2-oxidoperoxysulfanyloxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate
CID 22886089
2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 13007468
2-[4-[[4-[bis(2-sulfooxyethyl)amino]phenyl]diazenyl]-2-chlorophenyl]sulfonylethyl hydrogen sulfate
CID 146159961
2-[N-ethyl-3-nitro-4-(1,2-oxazol-5-yldiazenyl)anilino]ethyl sulfate
CID 140655745
4-(2-aminoethylsulfonyl)-N,N-diethylaniline
CID 84708887
bis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate
CID 90355897
2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate
CID 134222535
tetrasodium;tetrakis(2-[4-[[8-amino-1-hydroxy-7-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]phenyl]sulfonylethyl sulfate)
CID 155657834
carbanylium;2-[N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)diazenyl]anilino]ethyl sulfate
CID 160623124
bis(diaminomethylidene(methyl)azanium);bis(4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate);methanol
CID 139145603
trisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 161286527
2-[N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]-2-nitroanilino]ethyl sulfate
CID 140655740

Frequently Asked Questions

What is the IUPAC name of disodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate?
The IUPAC name of disodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate (CID 13007465) is disodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate.
What is the SMILES notation for disodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate?
The canonical SMILES for disodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate is CCN(CCOS(=O)(=O)[O-])c1ccc(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate?
The InChIKey is UVBLXBLXEIFQLD-LLIZZRELSA-L. The full InChI is InChI=1S/C18H23N3O10S3.2Na/c1-2-21(11-12-30-33(24,25)26)17-7-3-15(4-8-17)19-20-16-5-9-18(10-6-16)32(22,23)14-13-31-34(27,28)29;;/h3-10H,2,11-14H2,1H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b20-19+;;.
What are the key properties of disodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate?
disodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate has a molecular weight of 581.56 g/mol, XLogP of -4.34, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate is sourced from PubChem (CID 13007465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).