sodium 3-[[4-amino-3-[2-(2-methoxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate

C28H29N2NaO8S — CID 23668800

About sodium 3-[[4-amino-3-[2-(2-methoxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate

sodium 3-[[4-amino-3-[2-(2-methoxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate (PubChem CID 23668800) has the molecular formula C28H29N2NaO8S and a molecular weight of 576.60 g/mol. Its IUPAC name is sodium 3-[[4-amino-3-[2-(2-methoxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate.

Molecular Properties

• Compound Name: sodium 3-[[4-amino-3-[2-(2-methoxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate
• PubChem CID: 23668800
• Molecular Formula: C28H29N2NaO8S
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.15
• IUPAC Name: sodium 3-[[4-amino-3-[2-(2-methoxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate
• SMILES: COCCOCCOc1cc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c2c(c1N)C(=O)c1ccccc1C2=O.[Na+]
• InChI: InChI=1S/C28H30N2O8S.Na/c1-15-13-16(2)28(39(33,34)35)17(3)25(15)30-20-14-21(38-12-11-37-10-9-36-4)24(29)23-22(20)26(31)18-7-5-6-8-19(18)27(23)32;/h5-8,13-14,30H,9-12,29H2,1-4H3,(H,33,34,35);/q;+1/p-1
• InChIKey: JHAWQFNAZVTBHV-UHFFFAOYSA-M
• XLogP: 0.66
• TPSA: 157.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[4-amino-3-[2-(2-methoxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate?

The IUPAC name of sodium 3-[[4-amino-3-[2-(2-methoxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate (CID 23668800) is sodium 3-[[4-amino-3-[2-(2-methoxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate.

What is the SMILES notation for sodium 3-[[4-amino-3-[2-(2-methoxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate?

The canonical SMILES for sodium 3-[[4-amino-3-[2-(2-methoxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate is COCCOCCOc1cc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c2c(c1N)C(=O)c1ccccc1C2=O.[Na+].

What is the InChIKey of sodium 3-[[4-amino-3-[2-(2-methoxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate?

The InChIKey is JHAWQFNAZVTBHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H30N2O8S.Na/c1-15-13-16(2)28(39(33,34)35)17(3)25(15)30-20-14-21(38-12-11-37-10-9-36-4)24(29)23-22(20)26(31)18-7-5-6-8-19(18)27(23)32;/h5-8,13-14,30H,9-12,29H2,1-4H3,(H,33,34,35);/q;+1/p-1.

What are the key properties of sodium 3-[[4-amino-3-[2-(2-methoxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate?

sodium 3-[[4-amino-3-[2-(2-methoxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate has a molecular weight of 576.60 g/mol, XLogP of 0.66, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[[4-amino-3-[2-(2-methoxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 23668800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).