disodium 8-{[4-(cyclohexyl{4-[(4-hydroxyphenyl)diazenyl]phenyl}methyl)phenyl]diazenyl}-7-hydroxy-1,3-naphthalenedisulfonate

C35H32N4Na2O8S2 — CID 137228306

About disodium 8-{[4-(cyclohexyl{4-[(4-hydroxyphenyl)diazenyl]phenyl}methyl)phenyl]diazenyl}-7-hydroxy-1,3-naphthalenedisulfonate

disodium 8-{[4-(cyclohexyl{4-[(4-hydroxyphenyl)diazenyl]phenyl}methyl)phenyl]diazenyl}-7-hydroxy-1,3-naphthalenedisulfonate (PubChem CID 137228306) has the molecular formula C35H32N4Na2O8S2 and a molecular weight of 746.78 g/mol.

Molecular Properties

• Compound Name: disodium 8-{[4-(cyclohexyl{4-[(4-hydroxyphenyl)diazenyl]phenyl}methyl)phenyl]diazenyl}-7-hydroxy-1,3-naphthalenedisulfonate
• PubChem CID: 137228306
• Molecular Formula: C35H32N4Na2O8S2
• Molecular Weight: 746.78 g/mol
• Exact Mass: 746.15
• IUPAC Name: —
• SMILES: O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(/N=N/c3ccc(C(c4ccc(/N=N/c5ccc(O)cc5)cc4)C4CCCCC4)cc3)c(O)ccc2c1.[Na].[Na]
• InChI: InChI=1S/C35H32N4O8S2.2Na/c40-29-17-15-28(16-18-29)37-36-26-11-6-23(7-12-26)33(22-4-2-1-3-5-22)24-8-13-27(14-9-24)38-39-35-31(41)19-10-25-20-30(48(42,43)44)21-32(34(25)35)49(45,46)47;;/h6-22,33,40-41H,1-5H2,(H,42,43,44)(H,45,46,47);;/b37-36+,39-38+
• InChIKey: MTYRSGKDGBZRRD-FBBBJYKDSA-N
• XLogP: 8.53
• TPSA: 198.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.78
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 disodium 8-{[4-(cyclohexyl{4-[(4-hydroxyphenyl)diazenyl]phenyl}methyl)phenyl]diazenyl}-7-hydroxy-1,3-naphthalenedisulfonate?

The IUPAC name of disodium 8-{[4-(cyclohexyl{4-[(4-hydroxyphenyl)diazenyl]phenyl}methyl)phenyl]diazenyl}-7-hydroxy-1,3-naphthalenedisulfonate (CID 137228306) is not available.

What is the SMILES notation for disodium 8-{[4-(cyclohexyl{4-[(4-hydroxyphenyl)diazenyl]phenyl}methyl)phenyl]diazenyl}-7-hydroxy-1,3-naphthalenedisulfonate?

The canonical SMILES for disodium 8-{[4-(cyclohexyl{4-[(4-hydroxyphenyl)diazenyl]phenyl}methyl)phenyl]diazenyl}-7-hydroxy-1,3-naphthalenedisulfonate is O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(/N=N/c3ccc(C(c4ccc(/N=N/c5ccc(O)cc5)cc4)C4CCCCC4)cc3)c(O)ccc2c1.[Na].[Na].

What is the InChIKey of disodium 8-{[4-(cyclohexyl{4-[(4-hydroxyphenyl)diazenyl]phenyl}methyl)phenyl]diazenyl}-7-hydroxy-1,3-naphthalenedisulfonate?

The InChIKey is MTYRSGKDGBZRRD-FBBBJYKDSA-N. The full InChI is InChI=1S/C35H32N4O8S2.2Na/c40-29-17-15-28(16-18-29)37-36-26-11-6-23(7-12-26)33(22-4-2-1-3-5-22)24-8-13-27(14-9-24)38-39-35-31(41)19-10-25-20-30(48(42,43)44)21-32(34(25)35)49(45,46)47;;/h6-22,33,40-41H,1-5H2,(H,42,43,44)(H,45,46,47);;/b37-36+,39-38+;;.

What are the key properties of disodium 8-{[4-(cyclohexyl{4-[(4-hydroxyphenyl)diazenyl]phenyl}methyl)phenyl]diazenyl}-7-hydroxy-1,3-naphthalenedisulfonate?

disodium 8-{[4-(cyclohexyl{4-[(4-hydroxyphenyl)diazenyl]phenyl}methyl)phenyl]diazenyl}-7-hydroxy-1,3-naphthalenedisulfonate has a molecular weight of 746.78 g/mol, XLogP of 8.53, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium 8-{[4-(cyclohexyl{4-[(4-hydroxyphenyl)diazenyl]phenyl}methyl)phenyl]diazenyl}-7-hydroxy-1,3-naphthalenedisulfonate is sourced from PubChem (CID 137228306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).