7-[6,8-bis(sulfanyl)benzo[e]benzotriazol-2-yl]-3-[[4-[(4-ethenyl-2-ethylphenyl)diazenyl]-2-ethyl-5-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;6-(methylamino)-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid

C53H50N8O12S5 — CID 144937650

About 7-[6,8-bis(sulfanyl)benzo[e]benzotriazol-2-yl]-3-[[4-[(4-ethenyl-2-ethylphenyl)diazenyl]-2-ethyl-5-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;6-(methylamino)-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid

7-[6,8-bis(sulfanyl)benzo[e]benzotriazol-2-yl]-3-[[4-[(4-ethenyl-2-ethylphenyl)diazenyl]-2-ethyl-5-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;6-(methylamino)-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid (PubChem CID 144937650) has the molecular formula C53H50N8O12S5 and a molecular weight of 1151.36 g/mol. Its IUPAC name is 7-[6,8-bis(sulfanyl)benzo[e]benzotriazol-2-yl]-3-[[4-[(4-ethenyl-2-ethylphenyl)diazenyl]-2-ethyl-5-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;6-(methylamino)-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-[6,8-bis(sulfanyl)benzo[e]benzotriazol-2-yl]-3-[[4-[(4-ethenyl-2-ethylphenyl)diazenyl]-2-ethyl-5-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;6-(methylamino)-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
• PubChem CID: 144937650
• Molecular Formula: C53H50N8O12S5
• Molecular Weight: 1151.36 g/mol
• Exact Mass: 1150.22
• IUPAC Name: 7-[6,8-bis(sulfanyl)benzo[e]benzotriazol-2-yl]-3-[[4-[(4-ethenyl-2-ethylphenyl)diazenyl]-2-ethyl-5-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;6-(methylamino)-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
• SMILES: C=Cc1ccc(/N=N/c2cc(CC)c(/N=N/c3c(S(=O)(=O)O)cc4cc(-n5nc6ccc7c(S)cc(S)cc7c6n5)ccc4c3O)cc2OC)c(CC)c1.CNc1ccc2cc(S(=O)(=O)O)cc(OCCCS(=O)(=O)O)c2c1
• InChI: InChI=1S/C39H33N7O5S3.C14H17NO7S2/c1-5-21-8-12-30(22(6-2)14-21)40-42-33-16-23(7-3)32(20-34(33)51-4)41-43-38-36(54(48,49)50)17-24-15-25(9-10-27(24)39(38)47)46-44-31-13-11-28-29(37(31)45-46)18-26(52)19-35(28)53;1-15-11-4-3-10-7-12(24(19,20)21)9-14(13(10)8-11)22-5-2-6-23(16,17)18/h5,8-20,47,52-53H,1,6-7H2,2-4H3,(H,48,49,50);3-4,7-9,15H,2,5-6H2,1H3,(H,16,17,18)(H,19,20,21)/b42-40+,43-41+
• InChIKey: BWDMRUXHQUPUBU-DPVIWXRVSA-N
• XLogP: 12.65
• TPSA: 293.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1151.36
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[6,8-bis(sulfanyl)benzo[e]benzotriazol-2-yl]-3-[[4-[(4-ethenyl-2-ethylphenyl)diazenyl]-2-ethyl-5-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;6-(methylamino)-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid?

The IUPAC name of 7-[6,8-bis(sulfanyl)benzo[e]benzotriazol-2-yl]-3-[[4-[(4-ethenyl-2-ethylphenyl)diazenyl]-2-ethyl-5-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;6-(methylamino)-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid (CID 144937650) is 7-[6,8-bis(sulfanyl)benzo[e]benzotriazol-2-yl]-3-[[4-[(4-ethenyl-2-ethylphenyl)diazenyl]-2-ethyl-5-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;6-(methylamino)-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid.

What is the SMILES notation for 7-[6,8-bis(sulfanyl)benzo[e]benzotriazol-2-yl]-3-[[4-[(4-ethenyl-2-ethylphenyl)diazenyl]-2-ethyl-5-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;6-(methylamino)-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid?

The canonical SMILES for 7-[6,8-bis(sulfanyl)benzo[e]benzotriazol-2-yl]-3-[[4-[(4-ethenyl-2-ethylphenyl)diazenyl]-2-ethyl-5-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;6-(methylamino)-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid is C=Cc1ccc(/N=N/c2cc(CC)c(/N=N/c3c(S(=O)(=O)O)cc4cc(-n5nc6ccc7c(S)cc(S)cc7c6n5)ccc4c3O)cc2OC)c(CC)c1.CNc1ccc2cc(S(=O)(=O)O)cc(OCCCS(=O)(=O)O)c2c1.

What is the InChIKey of 7-[6,8-bis(sulfanyl)benzo[e]benzotriazol-2-yl]-3-[[4-[(4-ethenyl-2-ethylphenyl)diazenyl]-2-ethyl-5-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;6-(methylamino)-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid?

The InChIKey is BWDMRUXHQUPUBU-DPVIWXRVSA-N. The full InChI is InChI=1S/C39H33N7O5S3.C14H17NO7S2/c1-5-21-8-12-30(22(6-2)14-21)40-42-33-16-23(7-3)32(20-34(33)51-4)41-43-38-36(54(48,49)50)17-24-15-25(9-10-27(24)39(38)47)46-44-31-13-11-28-29(37(31)45-46)18-26(52)19-35(28)53;1-15-11-4-3-10-7-12(24(19,20)21)9-14(13(10)8-11)22-5-2-6-23(16,17)18/h5,8-20,47,52-53H,1,6-7H2,2-4H3,(H,48,49,50);3-4,7-9,15H,2,5-6H2,1H3,(H,16,17,18)(H,19,20,21)/b42-40+,43-41+;.

What are the key properties of 7-[6,8-bis(sulfanyl)benzo[e]benzotriazol-2-yl]-3-[[4-[(4-ethenyl-2-ethylphenyl)diazenyl]-2-ethyl-5-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;6-(methylamino)-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid?

7-[6,8-bis(sulfanyl)benzo[e]benzotriazol-2-yl]-3-[[4-[(4-ethenyl-2-ethylphenyl)diazenyl]-2-ethyl-5-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;6-(methylamino)-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid has a molecular weight of 1151.36 g/mol, XLogP of 12.65, 17 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6,8-bis(sulfanyl)benzo[e]benzotriazol-2-yl]-3-[[4-[(4-ethenyl-2-ethylphenyl)diazenyl]-2-ethyl-5-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;6-(methylamino)-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid is sourced from PubChem (CID 144937650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).