5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]benzenesulfonic acid

C28H18N2O11S2 — CID 59400466

About 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]benzenesulfonic acid

5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]benzenesulfonic acid (PubChem CID 59400466) has the molecular formula C28H18N2O11S2 and a molecular weight of 622.59 g/mol. Its IUPAC name is 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]benzenesulfonic acid
• PubChem CID: 59400466
• Molecular Formula: C28H18N2O11S2
• Molecular Weight: 622.59 g/mol
• Exact Mass: 622.04
• IUPAC Name: 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]benzenesulfonic acid
• SMILES: Cc1ccc(Oc2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(C)C5=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C28H18N2O11S2/c1-13-3-9-19(21(11-13)42(35,36)37)41-20-10-4-14(12-22(20)43(38,39)40)30-27(33)17-7-5-15-23-16(26(32)29(2)25(15)31)6-8-18(24(17)23)28(30)34/h3-12H,1-2H3,(H,35,36,37)(H,38,39,40)
• InChIKey: YOXYDTVAAFRWJY-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 192.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.59
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]benzenesulfonic acid?

The IUPAC name of 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]benzenesulfonic acid (CID 59400466) is 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]benzenesulfonic acid.

What is the SMILES notation for 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]benzenesulfonic acid?

The canonical SMILES for 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]benzenesulfonic acid is Cc1ccc(Oc2ccc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(C)C5=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.

What is the InChIKey of 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]benzenesulfonic acid?

The InChIKey is YOXYDTVAAFRWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O11S2/c1-13-3-9-19(21(11-13)42(35,36)37)41-20-10-4-14(12-22(20)43(38,39)40)30-27(33)17-7-5-15-23-16(26(32)29(2)25(15)31)6-8-18(24(17)23)28(30)34/h3-12H,1-2H3,(H,35,36,37)(H,38,39,40).

What are the key properties of 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]benzenesulfonic acid?

5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]benzenesulfonic acid has a molecular weight of 622.59 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]benzenesulfonic acid is sourced from PubChem (CID 59400466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).