disodium;1-amino-4-bromo-9,10-dioxoanthracene-2,6-disulfonate

C14H6BrNNa2O8S2 — CID 71495996

IUPACdisodium;1-amino-4-bromo-9,10-dioxoanthracene-2,6-disulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Br)c2c1C(=O)c1ccc(S(=O)(=O)[O-])cc1C2=O.[Na+].[Na+]
InChIInChI=1S/C14H8BrNO8S2.2Na/c15-8-4-9(26(22,23)24)12(16)11-10(8)14(18)7-3-5(25(19,20)21)1-2-6(7)13(11)17;;/h1-4H,16H2,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2
InChIKeyGEAQVLNJBPGBFN-UHFFFAOYSA-L
MW506.22 g/mol
LogP-5.38
Rot. Bonds2

About disodium;1-amino-4-bromo-9,10-dioxoanthracene-2,6-disulfonate

disodium;1-amino-4-bromo-9,10-dioxoanthracene-2,6-disulfonate (PubChem CID 71495996) has the molecular formula C14H6BrNNa2O8S2 and a molecular weight of 506.22 g/mol. Its IUPAC name is disodium;1-amino-4-bromo-9,10-dioxoanthracene-2,6-disulfonate.

Molecular Properties

Compound Namedisodium;1-amino-4-bromo-9,10-dioxoanthracene-2,6-disulfonate
PubChem CID71495996
Molecular FormulaC14H6BrNNa2O8S2
Molecular Weight506.22 g/mol
Exact Mass504.85
IUPAC Namedisodium;1-amino-4-bromo-9,10-dioxoanthracene-2,6-disulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Br)c2c1C(=O)c1ccc(S(=O)(=O)[O-])cc1C2=O.[Na+].[Na+]
InChIInChI=1S/C14H8BrNO8S2.2Na/c15-8-4-9(26(22,23)24)12(16)11-10(8)14(18)7-3-5(25(19,20)21)1-2-6(7)13(11)17;;/h1-4H,16H2,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2
InChIKeyGEAQVLNJBPGBFN-UHFFFAOYSA-L
XLogP-5.38
TPSA174.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.22
LogP ≤ 5-5.38
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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Frequently Asked Questions

What is the IUPAC name of disodium;1-amino-4-bromo-9,10-dioxoanthracene-2,6-disulfonate?
The IUPAC name of disodium;1-amino-4-bromo-9,10-dioxoanthracene-2,6-disulfonate (CID 71495996) is disodium;1-amino-4-bromo-9,10-dioxoanthracene-2,6-disulfonate.
What is the SMILES notation for disodium;1-amino-4-bromo-9,10-dioxoanthracene-2,6-disulfonate?
The canonical SMILES for disodium;1-amino-4-bromo-9,10-dioxoanthracene-2,6-disulfonate is Nc1c(S(=O)(=O)[O-])cc(Br)c2c1C(=O)c1ccc(S(=O)(=O)[O-])cc1C2=O.[Na+].[Na+].
What is the InChIKey of disodium;1-amino-4-bromo-9,10-dioxoanthracene-2,6-disulfonate?
The InChIKey is GEAQVLNJBPGBFN-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H8BrNO8S2.2Na/c15-8-4-9(26(22,23)24)12(16)11-10(8)14(18)7-3-5(25(19,20)21)1-2-6(7)13(11)17;;/h1-4H,16H2,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2.
What are the key properties of disodium;1-amino-4-bromo-9,10-dioxoanthracene-2,6-disulfonate?
disodium;1-amino-4-bromo-9,10-dioxoanthracene-2,6-disulfonate has a molecular weight of 506.22 g/mol, XLogP of -5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-amino-4-bromo-9,10-dioxoanthracene-2,6-disulfonate is sourced from PubChem (CID 71495996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).