disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate;1-ethenylsulfonylethene

C26H22N2Na2O13S4 — CID 21115182

IUPACdisodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate;1-ethenylsulfonylethene
SMILESC=CS(=O)(=O)C=C.Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIInChI=1S/C22H18N2O11S3.C4H6O2S.2Na/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-7-2-1-6-14(15)21(18)25)24-12-4-3-5-13(10-12)36(27,28)9-8-35-38(32,33)34;1-3-7(5,6)4-2;;/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34);3-4H,1-2H2;;/q;;2*+1/p-2
InChIKeyNZQZGXCZFVEZCX-UHFFFAOYSA-L
MW744.71 g/mol
LogP-4.36
Rot. Bonds10

About disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate;1-ethenylsulfonylethene

disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate;1-ethenylsulfonylethene (PubChem CID 21115182) has the molecular formula C26H22N2Na2O13S4 and a molecular weight of 744.71 g/mol. Its IUPAC name is disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate;1-ethenylsulfonylethene.

Molecular Properties

Compound Namedisodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate;1-ethenylsulfonylethene
PubChem CID21115182
Molecular FormulaC26H22N2Na2O13S4
Molecular Weight744.71 g/mol
Exact Mass743.98
IUPAC Namedisodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate;1-ethenylsulfonylethene
SMILESC=CS(=O)(=O)C=C.Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIInChI=1S/C22H18N2O11S3.C4H6O2S.2Na/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-7-2-1-6-14(15)21(18)25)24-12-4-3-5-13(10-12)36(27,28)9-8-35-38(32,33)34;1-3-7(5,6)4-2;;/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34);3-4H,1-2H2;;/q;;2*+1/p-2
InChIKeyNZQZGXCZFVEZCX-UHFFFAOYSA-L
XLogP-4.36
TPSA264.10 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.71
LogP ≤ 5-4.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

CID 71308378
CID 71308378
disodium;(2S)-2-amino-6-[2-[3-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]phenyl]sulfonylethylamino]hexanoate
CID 87737405
disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate
CID 59448164
tripotassium;trisodium;bis(1-amino-4-[3-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate)
CID 90477676
2-[3-[(4-methyl-3-methylsulfonyl-9,10-dioxoanthracen-1-yl)amino]phenyl]sulfonylethyl hydrogen sulfate
CID 90724436
4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
CID 23466350
sodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate
CID 46228661
sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate
CID 71625384
1-amino-4-[3-[2-[3-[[3-[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]propylcarbamoyl]benzoyl]amino]propylamino]ethylsulfonyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 11240315
sodium 1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracene-2-sulfonate
CID 56944131
1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161
sodium 1-amino-4-[3,5-bis(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonate
CID 56943845

Frequently Asked Questions

What is the IUPAC name of disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate;1-ethenylsulfonylethene?
The IUPAC name of disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate;1-ethenylsulfonylethene (CID 21115182) is disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate;1-ethenylsulfonylethene.
What is the SMILES notation for disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate;1-ethenylsulfonylethene?
The canonical SMILES for disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate;1-ethenylsulfonylethene is C=CS(=O)(=O)C=C.Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].
What is the InChIKey of disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate;1-ethenylsulfonylethene?
The InChIKey is NZQZGXCZFVEZCX-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H18N2O11S3.C4H6O2S.2Na/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-7-2-1-6-14(15)21(18)25)24-12-4-3-5-13(10-12)36(27,28)9-8-35-38(32,33)34;1-3-7(5,6)4-2;;/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34);3-4H,1-2H2;;/q;;2*+1/p-2.
What are the key properties of disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate;1-ethenylsulfonylethene?
disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate;1-ethenylsulfonylethene has a molecular weight of 744.71 g/mol, XLogP of -4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate;1-ethenylsulfonylethene is sourced from PubChem (CID 21115182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).