7-[[6-[(3-chloro-2-hydroxyphenyl)diazenyl]-5-methoxynaphthalen-2-yl]amino]-3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-4-methoxynaphthalene-2-sulfonic acid

C34H25Cl2N5O10S2 — CID 137002050

About 7-[[6-[(3-chloro-2-hydroxyphenyl)diazenyl]-5-methoxynaphthalen-2-yl]amino]-3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-4-methoxynaphthalene-2-sulfonic acid

7-[[6-[(3-chloro-2-hydroxyphenyl)diazenyl]-5-methoxynaphthalen-2-yl]amino]-3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-4-methoxynaphthalene-2-sulfonic acid (PubChem CID 137002050) has the molecular formula C34H25Cl2N5O10S2 and a molecular weight of 798.64 g/mol. Its IUPAC name is 7-[[6-[(3-chloro-2-hydroxyphenyl)diazenyl]-5-methoxynaphthalen-2-yl]amino]-3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-4-methoxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-[[6-[(3-chloro-2-hydroxyphenyl)diazenyl]-5-methoxynaphthalen-2-yl]amino]-3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-4-methoxynaphthalene-2-sulfonic acid
• PubChem CID: 137002050
• Molecular Formula: C34H25Cl2N5O10S2
• Molecular Weight: 798.64 g/mol
• Exact Mass: 797.04
• IUPAC Name: 7-[[6-[(3-chloro-2-hydroxyphenyl)diazenyl]-5-methoxynaphthalen-2-yl]amino]-3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-4-methoxynaphthalene-2-sulfonic acid
• SMILES: COc1c(/N=N/c2cccc(Cl)c2O)ccc2cc(Nc3ccc4c(OC)c(/N=N/c5cc(S(=O)(=O)O)cc(Cl)c5O)c(S(=O)(=O)O)cc4c3)ccc12
• InChI: InChI=1S/C34H25Cl2N5O10S2/c1-50-33-22-9-7-19(12-17(22)6-11-27(33)39-38-26-5-3-4-24(35)31(26)42)37-20-8-10-23-18(13-20)14-29(53(47,48)49)30(34(23)51-2)41-40-28-16-21(52(44,45)46)15-25(36)32(28)43/h3-16,37,42-43H,1-2H3,(H,44,45,46)(H,47,48,49)/b39-38+,41-40+
• InChIKey: UHHFLKZZUPMUKW-VJETXLNASA-N
• XLogP: 9.80
• TPSA: 229.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.64
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[6-[(3-chloro-2-hydroxyphenyl)diazenyl]-5-methoxynaphthalen-2-yl]amino]-3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-4-methoxynaphthalene-2-sulfonic acid?

The IUPAC name of 7-[[6-[(3-chloro-2-hydroxyphenyl)diazenyl]-5-methoxynaphthalen-2-yl]amino]-3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-4-methoxynaphthalene-2-sulfonic acid (CID 137002050) is 7-[[6-[(3-chloro-2-hydroxyphenyl)diazenyl]-5-methoxynaphthalen-2-yl]amino]-3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-4-methoxynaphthalene-2-sulfonic acid.

What is the SMILES notation for 7-[[6-[(3-chloro-2-hydroxyphenyl)diazenyl]-5-methoxynaphthalen-2-yl]amino]-3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-4-methoxynaphthalene-2-sulfonic acid?

The canonical SMILES for 7-[[6-[(3-chloro-2-hydroxyphenyl)diazenyl]-5-methoxynaphthalen-2-yl]amino]-3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-4-methoxynaphthalene-2-sulfonic acid is COc1c(/N=N/c2cccc(Cl)c2O)ccc2cc(Nc3ccc4c(OC)c(/N=N/c5cc(S(=O)(=O)O)cc(Cl)c5O)c(S(=O)(=O)O)cc4c3)ccc12.

What is the InChIKey of 7-[[6-[(3-chloro-2-hydroxyphenyl)diazenyl]-5-methoxynaphthalen-2-yl]amino]-3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-4-methoxynaphthalene-2-sulfonic acid?

The InChIKey is UHHFLKZZUPMUKW-VJETXLNASA-N. The full InChI is InChI=1S/C34H25Cl2N5O10S2/c1-50-33-22-9-7-19(12-17(22)6-11-27(33)39-38-26-5-3-4-24(35)31(26)42)37-20-8-10-23-18(13-20)14-29(53(47,48)49)30(34(23)51-2)41-40-28-16-21(52(44,45)46)15-25(36)32(28)43/h3-16,37,42-43H,1-2H3,(H,44,45,46)(H,47,48,49)/b39-38+,41-40+.

What are the key properties of 7-[[6-[(3-chloro-2-hydroxyphenyl)diazenyl]-5-methoxynaphthalen-2-yl]amino]-3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-4-methoxynaphthalene-2-sulfonic acid?

7-[[6-[(3-chloro-2-hydroxyphenyl)diazenyl]-5-methoxynaphthalen-2-yl]amino]-3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-4-methoxynaphthalene-2-sulfonic acid has a molecular weight of 798.64 g/mol, XLogP of 9.80, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[6-[(3-chloro-2-hydroxyphenyl)diazenyl]-5-methoxynaphthalen-2-yl]amino]-3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-4-methoxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 137002050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).