6-amino-3-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C27H27N5O12S2 — CID 142007649

About 6-amino-3-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

6-amino-3-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 142007649) has the molecular formula C27H27N5O12S2 and a molecular weight of 677.67 g/mol. Its IUPAC name is 6-amino-3-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 6-amino-3-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• PubChem CID: 142007649
• Molecular Formula: C27H27N5O12S2
• Molecular Weight: 677.67 g/mol
• Exact Mass: 677.11
• IUPAC Name: 6-amino-3-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• SMILES: COc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(S(=O)(=O)O)cc4ccc(N)cc4c3O)cc2OCCO)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C27H27N5O12S2/c1-42-17-4-5-19(24(12-17)45(36,37)38)29-30-20-13-23(44-9-7-34)21(14-22(20)43-8-6-33)31-32-26-25(46(39,40)41)10-15-2-3-16(28)11-18(15)27(26)35/h2-5,10-14,33-35H,6-9,28H2,1H3,(H,36,37,38)(H,39,40,41)/b30-29+,32-31+
• InChIKey: JKWDBXUTQYCOGC-PNBBGTCESA-N
• XLogP: 4.20
• TPSA: 272.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.67
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 6-amino-3-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The IUPAC name of 6-amino-3-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 142007649) is 6-amino-3-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

What is the SMILES notation for 6-amino-3-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The canonical SMILES for 6-amino-3-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is COc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(S(=O)(=O)O)cc4ccc(N)cc4c3O)cc2OCCO)c(S(=O)(=O)O)c1.

What is the InChIKey of 6-amino-3-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The InChIKey is JKWDBXUTQYCOGC-PNBBGTCESA-N. The full InChI is InChI=1S/C27H27N5O12S2/c1-42-17-4-5-19(24(12-17)45(36,37)38)29-30-20-13-23(44-9-7-34)21(14-22(20)43-8-6-33)31-32-26-25(46(39,40)41)10-15-2-3-16(28)11-18(15)27(26)35/h2-5,10-14,33-35H,6-9,28H2,1H3,(H,36,37,38)(H,39,40,41)/b30-29+,32-31+.

What are the key properties of 6-amino-3-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

6-amino-3-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 677.67 g/mol, XLogP of 4.20, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 142007649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).