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

C22H16N2Na2O11S3 — CID 17409

IUPACdisodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIInChI=1S/C22H18N2O11S3.2Na/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;;/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
InChIKeyKUIXZSYWBHSYCN-UHFFFAOYSA-L
MW626.55 g/mol
LogP-5.05
Rot. Bonds8

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

disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate (PubChem CID 17409) has the molecular formula C22H16N2Na2O11S3 and a molecular weight of 626.55 g/mol. Its IUPAC name is disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate.

Molecular Properties

Compound Namedisodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate
PubChem CID17409
Molecular FormulaC22H16N2Na2O11S3
Molecular Weight626.55 g/mol
Exact Mass625.97
IUPAC Namedisodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIInChI=1S/C22H18N2O11S3.2Na/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;;/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
InChIKeyKUIXZSYWBHSYCN-UHFFFAOYSA-L
XLogP-5.05
TPSA229.96 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.55
LogP ≤ 5-5.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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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Frequently Asked Questions

What is the IUPAC name of disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate?
The IUPAC name of disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate (CID 17409) is disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate.
What is the SMILES notation for disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate?
The canonical SMILES for disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate is 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?
The InChIKey is KUIXZSYWBHSYCN-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H18N2O11S3.2Na/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;;/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34);;/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?
disodium;1-amino-9,10-dioxo-4-[3-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate has a molecular weight of 626.55 g/mol, XLogP of -5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 13 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 is sourced from PubChem (CID 17409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).