disodium;1-amino-9,10-dioxoanthracene-2,6-disulfonate

C14H7NNa2O8S2 — CID 44784328

IUPACdisodium;1-amino-9,10-dioxoanthracene-2,6-disulfonate
SMILESNc1c(S(=O)(=O)[O-])ccc2c1C(=O)c1ccc(S(=O)(=O)[O-])cc1C2=O.[Na+].[Na+]
InChIInChI=1S/C14H9NO8S2.2Na/c15-12-10(25(21,22)23)4-3-8-11(12)14(17)7-2-1-6(24(18,19)20)5-9(7)13(8)16;;/h1-5H,15H2,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2
InChIKeyMOWQGAAXSKRMSY-UHFFFAOYSA-L
MW427.32 g/mol
LogP-6.14
Rot. Bonds2

About disodium;1-amino-9,10-dioxoanthracene-2,6-disulfonate

disodium;1-amino-9,10-dioxoanthracene-2,6-disulfonate (PubChem CID 44784328) has the molecular formula C14H7NNa2O8S2 and a molecular weight of 427.32 g/mol. Its IUPAC name is disodium;1-amino-9,10-dioxoanthracene-2,6-disulfonate.

Molecular Properties

Compound Namedisodium;1-amino-9,10-dioxoanthracene-2,6-disulfonate
PubChem CID44784328
Molecular FormulaC14H7NNa2O8S2
Molecular Weight427.32 g/mol
Exact Mass426.94
IUPAC Namedisodium;1-amino-9,10-dioxoanthracene-2,6-disulfonate
SMILESNc1c(S(=O)(=O)[O-])ccc2c1C(=O)c1ccc(S(=O)(=O)[O-])cc1C2=O.[Na+].[Na+]
InChIInChI=1S/C14H9NO8S2.2Na/c15-12-10(25(21,22)23)4-3-8-11(12)14(17)7-2-1-6(24(18,19)20)5-9(7)13(8)16;;/h1-5H,15H2,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2
InChIKeyMOWQGAAXSKRMSY-UHFFFAOYSA-L
XLogP-6.14
TPSA174.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 5-6.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

9,10-dioxoanthracene-2,7-disulfonate
CID 3731589
sodium 8-chloro-9,10-dioxoanthracene-2-sulfonate
CID 44784325
disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate
CID 59448164
1-amino-2-(benzenesulfonyl)anthracene-9,10-dione
CID 13331518
sodium 1-amino-4-chloro-9,10-dioxoanthracene-2-sulfonate
CID 23703063
sodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid
CID 71496331
tetrasodium;5-amino-9,10-dioxoanthracene-1,4,6-trisulfonic acid;hydride
CID 173310718
1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid
CID 53422342
potassium;sodium;bis(9,10-dioxoanthracene-1-sulfonate)
CID 141231244
5-amino-9,10-dioxoanthracene-2-sulfonic acid
CID 3015518
sodium 2,3,4-triaminobenzenesulfonate
CID 175411941
disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride
CID 173351365

Frequently Asked Questions

What is the IUPAC name of disodium;1-amino-9,10-dioxoanthracene-2,6-disulfonate?
The IUPAC name of disodium;1-amino-9,10-dioxoanthracene-2,6-disulfonate (CID 44784328) is disodium;1-amino-9,10-dioxoanthracene-2,6-disulfonate.
What is the SMILES notation for disodium;1-amino-9,10-dioxoanthracene-2,6-disulfonate?
The canonical SMILES for disodium;1-amino-9,10-dioxoanthracene-2,6-disulfonate is Nc1c(S(=O)(=O)[O-])ccc2c1C(=O)c1ccc(S(=O)(=O)[O-])cc1C2=O.[Na+].[Na+].
What is the InChIKey of disodium;1-amino-9,10-dioxoanthracene-2,6-disulfonate?
The InChIKey is MOWQGAAXSKRMSY-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H9NO8S2.2Na/c15-12-10(25(21,22)23)4-3-8-11(12)14(17)7-2-1-6(24(18,19)20)5-9(7)13(8)16;;/h1-5H,15H2,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2.
What are the key properties of disodium;1-amino-9,10-dioxoanthracene-2,6-disulfonate?
disodium;1-amino-9,10-dioxoanthracene-2,6-disulfonate has a molecular weight of 427.32 g/mol, XLogP of -6.14, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-amino-9,10-dioxoanthracene-2,6-disulfonate is sourced from PubChem (CID 44784328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).