sodium 5-[(5,8-dimethoxy-2-methyl-6-nitroquinolin-4-yl)amino]-4,8-disulfonaphthalene-2-sulfonate

C22H18N3NaO13S3 — CID 90661187

About sodium 5-[(5,8-dimethoxy-2-methyl-6-nitroquinolin-4-yl)amino]-4,8-disulfonaphthalene-2-sulfonate

sodium 5-[(5,8-dimethoxy-2-methyl-6-nitroquinolin-4-yl)amino]-4,8-disulfonaphthalene-2-sulfonate (PubChem CID 90661187) has the molecular formula C22H18N3NaO13S3 and a molecular weight of 651.59 g/mol. Its IUPAC name is sodium 5-[(5,8-dimethoxy-2-methyl-6-nitroquinolin-4-yl)amino]-4,8-disulfonaphthalene-2-sulfonate.

Molecular Properties

• Compound Name: sodium 5-[(5,8-dimethoxy-2-methyl-6-nitroquinolin-4-yl)amino]-4,8-disulfonaphthalene-2-sulfonate
• PubChem CID: 90661187
• Molecular Formula: C22H18N3NaO13S3
• Molecular Weight: 651.59 g/mol
• Exact Mass: 650.99
• IUPAC Name: sodium 5-[(5,8-dimethoxy-2-methyl-6-nitroquinolin-4-yl)amino]-4,8-disulfonaphthalene-2-sulfonate
• SMILES: COc1cc([N+](=O)[O-])c(OC)c2c(Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c34)cc(C)nc12.[Na+]
• InChI: InChI=1S/C22H19N3O13S3.Na/c1-10-6-14(20-21(23-10)16(37-2)9-15(25(26)27)22(20)38-3)24-13-4-5-17(40(31,32)33)12-7-11(39(28,29)30)8-18(19(12)13)41(34,35)36;/h4-9H,1-3H3,(H,23,24)(H,28,29,30)(H,31,32,33)(H,34,35,36);/q;+1/p-1
• InChIKey: AOZZQBPKLMWCRR-UHFFFAOYSA-M
• XLogP: -0.23
• TPSA: 252.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.59
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(5,8-dimethoxy-2-methyl-6-nitroquinolin-4-yl)amino]-4,8-disulfonaphthalene-2-sulfonate?

The IUPAC name of sodium 5-[(5,8-dimethoxy-2-methyl-6-nitroquinolin-4-yl)amino]-4,8-disulfonaphthalene-2-sulfonate (CID 90661187) is sodium 5-[(5,8-dimethoxy-2-methyl-6-nitroquinolin-4-yl)amino]-4,8-disulfonaphthalene-2-sulfonate.

What is the SMILES notation for sodium 5-[(5,8-dimethoxy-2-methyl-6-nitroquinolin-4-yl)amino]-4,8-disulfonaphthalene-2-sulfonate?

The canonical SMILES for sodium 5-[(5,8-dimethoxy-2-methyl-6-nitroquinolin-4-yl)amino]-4,8-disulfonaphthalene-2-sulfonate is COc1cc([N+](=O)[O-])c(OC)c2c(Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c34)cc(C)nc12.[Na+].

What is the InChIKey of sodium 5-[(5,8-dimethoxy-2-methyl-6-nitroquinolin-4-yl)amino]-4,8-disulfonaphthalene-2-sulfonate?

The InChIKey is AOZZQBPKLMWCRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19N3O13S3.Na/c1-10-6-14(20-21(23-10)16(37-2)9-15(25(26)27)22(20)38-3)24-13-4-5-17(40(31,32)33)12-7-11(39(28,29)30)8-18(19(12)13)41(34,35)36;/h4-9H,1-3H3,(H,23,24)(H,28,29,30)(H,31,32,33)(H,34,35,36);/q;+1/p-1.

What are the key properties of sodium 5-[(5,8-dimethoxy-2-methyl-6-nitroquinolin-4-yl)amino]-4,8-disulfonaphthalene-2-sulfonate?

sodium 5-[(5,8-dimethoxy-2-methyl-6-nitroquinolin-4-yl)amino]-4,8-disulfonaphthalene-2-sulfonate has a molecular weight of 651.59 g/mol, XLogP of -0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 5-[(5,8-dimethoxy-2-methyl-6-nitroquinolin-4-yl)amino]-4,8-disulfonaphthalene-2-sulfonate is sourced from PubChem (CID 90661187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).