sodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate

C14H5N2NaO14S2 — CID 170846853

IUPACsodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate
SMILESO=C1c2c([N+](=O)[O-])cc(S(=O)(=O)O)c([O-])c2C(=O)c2c(O)c(S(=O)(=O)O)cc([N+](=O)[O-])c21.[Na+]
InChIInChI=1S/C14H6N2O14S2.Na/c17-11-5(31(25,26)27)1-3(15(21)22)7-9(11)14(20)10-8(13(7)19)4(16(23)24)2-6(12(10)18)32(28,29)30;/h1-2,17-18H,(H,25,26,27)(H,28,29,30);/q;+1/p-1
InChIKeyYLXMZXOFSXABAF-UHFFFAOYSA-M
MW512.32 g/mol
LogP-3.44
Rot. Bonds4

About sodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate

sodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate (PubChem CID 170846853) has the molecular formula C14H5N2NaO14S2 and a molecular weight of 512.32 g/mol. Its IUPAC name is sodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate.

Molecular Properties

Compound Namesodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate
PubChem CID170846853
Molecular FormulaC14H5N2NaO14S2
Molecular Weight512.32 g/mol
Exact Mass511.91
IUPAC Namesodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate
SMILESO=C1c2c([N+](=O)[O-])cc(S(=O)(=O)O)c([O-])c2C(=O)c2c(O)c(S(=O)(=O)O)cc([N+](=O)[O-])c21.[Na+]
InChIInChI=1S/C14H6N2O14S2.Na/c17-11-5(31(25,26)27)1-3(15(21)22)7-9(11)14(20)10-8(13(7)19)4(16(23)24)2-6(12(10)18)32(28,29)30;/h1-2,17-18H,(H,25,26,27)(H,28,29,30);/q;+1/p-1
InChIKeyYLXMZXOFSXABAF-UHFFFAOYSA-M
XLogP-3.44
TPSA272.45 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.32
LogP ≤ 5-3.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonate
CID 3724999
4-(dihydroxyamino)-9,10-dihydroxy-8-nitro-2,6-disulfoanthracene-1,5-diolate
CID 135856125
CID 131882672
CID 131882672
1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463685
2-amino-4-fluoro-5-nitrobenzenesulfonic acid
CID 22766368
4-hydroxy-3-nitronaphthalene-1-sulfonic acid
CID 3018258
1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione
CID 5484961
1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463683
1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride
CID 88774409
1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2,6-disulfonic acid
CID 3014950
sodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate
CID 78582561
3-amino-2-hydroxy-4-nitrobenzenesulfonic acid
CID 54315805

Frequently Asked Questions

What is the IUPAC name of sodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate?
The IUPAC name of sodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate (CID 170846853) is sodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate.
What is the SMILES notation for sodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate?
The canonical SMILES for sodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate is O=C1c2c([N+](=O)[O-])cc(S(=O)(=O)O)c([O-])c2C(=O)c2c(O)c(S(=O)(=O)O)cc([N+](=O)[O-])c21.[Na+].
What is the InChIKey of sodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate?
The InChIKey is YLXMZXOFSXABAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H6N2O14S2.Na/c17-11-5(31(25,26)27)1-3(15(21)22)7-9(11)14(20)10-8(13(7)19)4(16(23)24)2-6(12(10)18)32(28,29)30;/h1-2,17-18H,(H,25,26,27)(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate?
sodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate has a molecular weight of 512.32 g/mol, XLogP of -3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate is sourced from PubChem (CID 170846853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).