6-(ethylamino)-5-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]naphthalen-1-ol

C31H35N5O9S2 — CID 136985428

About 6-(ethylamino)-5-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]naphthalen-1-ol

6-(ethylamino)-5-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]naphthalen-1-ol (PubChem CID 136985428) has the molecular formula C31H35N5O9S2 and a molecular weight of 685.78 g/mol. Its IUPAC name is 6-(ethylamino)-5-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]naphthalen-1-ol.

Molecular Properties

• Compound Name: 6-(ethylamino)-5-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]naphthalen-1-ol
• PubChem CID: 136985428
• Molecular Formula: C31H35N5O9S2
• Molecular Weight: 685.78 g/mol
• Exact Mass: 685.19
• IUPAC Name: 6-(ethylamino)-5-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]naphthalen-1-ol
• SMILES: CCNc1ccc2c(O)c(/N=N/c3cc(OC)c(S(=O)(=O)CC)cc3O)ccc2c1/N=N/c1cc(OC)c(S(=O)(=O)CC)cc1OC
• InChI: InChI=1S/C31H35N5O9S2/c1-7-32-20-12-11-19-18(30(20)36-35-23-15-27(45-6)29(17-25(23)43-4)47(41,42)9-3)10-13-21(31(19)38)33-34-22-14-26(44-5)28(16-24(22)37)46(39,40)8-2/h10-17,32,37-38H,7-9H2,1-6H3/b34-33+,36-35+
• InChIKey: VVBCIFLUCCXDBZ-WXBFSDFVSA-N
• XLogP: 7.13
• TPSA: 197.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.78
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(ethylamino)-5-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]naphthalen-1-ol?

The IUPAC name of 6-(ethylamino)-5-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]naphthalen-1-ol (CID 136985428) is 6-(ethylamino)-5-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]naphthalen-1-ol.

What is the SMILES notation for 6-(ethylamino)-5-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]naphthalen-1-ol?

The canonical SMILES for 6-(ethylamino)-5-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]naphthalen-1-ol is CCNc1ccc2c(O)c(/N=N/c3cc(OC)c(S(=O)(=O)CC)cc3O)ccc2c1/N=N/c1cc(OC)c(S(=O)(=O)CC)cc1OC.

What is the InChIKey of 6-(ethylamino)-5-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]naphthalen-1-ol?

The InChIKey is VVBCIFLUCCXDBZ-WXBFSDFVSA-N. The full InChI is InChI=1S/C31H35N5O9S2/c1-7-32-20-12-11-19-18(30(20)36-35-23-15-27(45-6)29(17-25(23)43-4)47(41,42)9-3)10-13-21(31(19)38)33-34-22-14-26(44-5)28(16-24(22)37)46(39,40)8-2/h10-17,32,37-38H,7-9H2,1-6H3/b34-33+,36-35+.

What are the key properties of 6-(ethylamino)-5-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]naphthalen-1-ol?

6-(ethylamino)-5-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]naphthalen-1-ol has a molecular weight of 685.78 g/mol, XLogP of 7.13, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(ethylamino)-5-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]naphthalen-1-ol is sourced from PubChem (CID 136985428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).