disodium;1-amino-4-(4-anilino-3-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate

C26H17N3Na2O8S2 — CID 44583582

IUPACdisodium;1-amino-4-(4-anilino-3-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIInChI=1S/C26H19N3O8S2.2Na/c27-24-21(39(35,36)37)13-19(22-23(24)26(31)17-9-5-4-8-16(17)25(22)30)29-15-10-11-18(20(12-15)38(32,33)34)28-14-6-2-1-3-7-14;;/h1-13,28-29H,27H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2
InChIKeyQBLLYXXXOJUNCV-UHFFFAOYSA-L
MW609.55 g/mol
LogP-2.65
Rot. Bonds6

About disodium;1-amino-4-(4-anilino-3-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate

disodium;1-amino-4-(4-anilino-3-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate (PubChem CID 44583582) has the molecular formula C26H17N3Na2O8S2 and a molecular weight of 609.55 g/mol. Its IUPAC name is disodium;1-amino-4-(4-anilino-3-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namedisodium;1-amino-4-(4-anilino-3-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate
PubChem CID44583582
Molecular FormulaC26H17N3Na2O8S2
Molecular Weight609.55 g/mol
Exact Mass609.03
IUPAC Namedisodium;1-amino-4-(4-anilino-3-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIInChI=1S/C26H19N3O8S2.2Na/c27-24-21(39(35,36)37)13-19(22-23(24)26(31)17-9-5-4-8-16(17)25(22)30)29-15-10-11-18(20(12-15)38(32,33)34)28-14-6-2-1-3-7-14;;/h1-13,28-29H,27H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2
InChIKeyQBLLYXXXOJUNCV-UHFFFAOYSA-L
XLogP-2.65
TPSA198.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.55
LogP ≤ 5-2.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of disodium;1-amino-4-(4-anilino-3-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of disodium;1-amino-4-(4-anilino-3-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate (CID 44583582) is disodium;1-amino-4-(4-anilino-3-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for disodium;1-amino-4-(4-anilino-3-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for disodium;1-amino-4-(4-anilino-3-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate is Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].
What is the InChIKey of disodium;1-amino-4-(4-anilino-3-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is QBLLYXXXOJUNCV-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H19N3O8S2.2Na/c27-24-21(39(35,36)37)13-19(22-23(24)26(31)17-9-5-4-8-16(17)25(22)30)29-15-10-11-18(20(12-15)38(32,33)34)28-14-6-2-1-3-7-14;;/h1-13,28-29H,27H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2.
What are the key properties of disodium;1-amino-4-(4-anilino-3-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate?
disodium;1-amino-4-(4-anilino-3-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 609.55 g/mol, XLogP of -2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-amino-4-(4-anilino-3-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 44583582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).