4-hydroxy-5-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-7-[[5-hydroxy-6-[[5-hydroxy-6-[[5-(methoxymethylideneamino)-2-sulfophenyl]diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid

C60H50N12O31S8 — CID 58667376

About 4-hydroxy-5-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-7-[[5-hydroxy-6-[[5-hydroxy-6-[[5-(methoxymethylideneamino)-2-sulfophenyl]diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid

4-hydroxy-5-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-7-[[5-hydroxy-6-[[5-hydroxy-6-[[5-(methoxymethylideneamino)-2-sulfophenyl]diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 58667376) has the molecular formula C60H50N12O31S8 and a molecular weight of 1691.65 g/mol. Its IUPAC name is 4-hydroxy-5-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-7-[[5-hydroxy-6-[[5-hydroxy-6-[[5-(methoxymethylideneamino)-2-sulfophenyl]diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-hydroxy-5-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-7-[[5-hydroxy-6-[[5-hydroxy-6-[[5-(methoxymethylideneamino)-2-sulfophenyl]diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 58667376
• Molecular Formula: C60H50N12O31S8
• Molecular Weight: 1691.65 g/mol
• Exact Mass: 1690.05
• IUPAC Name: 4-hydroxy-5-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-7-[[5-hydroxy-6-[[5-hydroxy-6-[[5-(methoxymethylideneamino)-2-sulfophenyl]diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: CO/C=N/c1ccc(S(=O)(=O)O)c(/N=N/c2c(SOOO)cc3c(S(=O)(=O)O)c(/N=N/c4c(SOOO)cc5c(/N=N/c6ccc7cc(S(=O)(=O)O)c(/N=N/c8cc(C)c(/N=N/c9cc(S(=O)(=O)O)cc%10cc(S(=O)(=O)O)cc(O)c9%10)cc8OCCO)c(O)c7c6)c(NCCCS(=O)(=O)O)ccc5c4O)ccc3c2O)c1
• InChI: InChI=1S/C60H50N12O31S8/c1-28-16-43(47(99-14-13-73)26-42(28)65-68-45-22-33(107(83,84)85)17-30-18-34(108(86,87)88)23-46(74)52(30)45)66-72-56-51(110(92,93)94)19-29-4-5-32(20-37(29)59(56)77)63-69-53-38-24-48(104-102-100-78)54(57(75)35(38)7-9-40(53)61-12-3-15-106(80,81)82)70-64-41-10-8-36-39(60(41)111(95,96)97)25-49(105-103-101-79)55(58(36)76)71-67-44-21-31(62-27-98-2)6-11-50(44)109(89,90)91/h4-11,16-27,61,73-79H,3,12-15H2,1-2H3,(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)/b62-27+,68-65+,69-63+,70-64+,71-67+,72-66+
• InChIKey: UYIYYMNTFVZPFR-HEAALRCGSA-N
• XLogP: 13.96
• TPSA: 671.20 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 39
• Rotatable Bonds: 31
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1691.65
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	39

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-7-[[5-hydroxy-6-[[5-hydroxy-6-[[5-(methoxymethylideneamino)-2-sulfophenyl]diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 4-hydroxy-5-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-7-[[5-hydroxy-6-[[5-hydroxy-6-[[5-(methoxymethylideneamino)-2-sulfophenyl]diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 58667376) is 4-hydroxy-5-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-7-[[5-hydroxy-6-[[5-hydroxy-6-[[5-(methoxymethylideneamino)-2-sulfophenyl]diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-hydroxy-5-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-7-[[5-hydroxy-6-[[5-hydroxy-6-[[5-(methoxymethylideneamino)-2-sulfophenyl]diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-hydroxy-5-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-7-[[5-hydroxy-6-[[5-hydroxy-6-[[5-(methoxymethylideneamino)-2-sulfophenyl]diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid is CO/C=N/c1ccc(S(=O)(=O)O)c(/N=N/c2c(SOOO)cc3c(S(=O)(=O)O)c(/N=N/c4c(SOOO)cc5c(/N=N/c6ccc7cc(S(=O)(=O)O)c(/N=N/c8cc(C)c(/N=N/c9cc(S(=O)(=O)O)cc%10cc(S(=O)(=O)O)cc(O)c9%10)cc8OCCO)c(O)c7c6)c(NCCCS(=O)(=O)O)ccc5c4O)ccc3c2O)c1.

What is the InChIKey of 4-hydroxy-5-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-7-[[5-hydroxy-6-[[5-hydroxy-6-[[5-(methoxymethylideneamino)-2-sulfophenyl]diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid?

The InChIKey is UYIYYMNTFVZPFR-HEAALRCGSA-N. The full InChI is InChI=1S/C60H50N12O31S8/c1-28-16-43(47(99-14-13-73)26-42(28)65-68-45-22-33(107(83,84)85)17-30-18-34(108(86,87)88)23-46(74)52(30)45)66-72-56-51(110(92,93)94)19-29-4-5-32(20-37(29)59(56)77)63-69-53-38-24-48(104-102-100-78)54(57(75)35(38)7-9-40(53)61-12-3-15-106(80,81)82)70-64-41-10-8-36-39(60(41)111(95,96)97)25-49(105-103-101-79)55(58(36)76)71-67-44-21-31(62-27-98-2)6-11-50(44)109(89,90)91/h4-11,16-27,61,73-79H,3,12-15H2,1-2H3,(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)/b62-27+,68-65+,69-63+,70-64+,71-67+,72-66+.

What are the key properties of 4-hydroxy-5-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-7-[[5-hydroxy-6-[[5-hydroxy-6-[[5-(methoxymethylideneamino)-2-sulfophenyl]diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid?

4-hydroxy-5-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-7-[[5-hydroxy-6-[[5-hydroxy-6-[[5-(methoxymethylideneamino)-2-sulfophenyl]diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 1691.65 g/mol, XLogP of 13.96, 31 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-5-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-7-[[5-hydroxy-6-[[5-hydroxy-6-[[5-(methoxymethylideneamino)-2-sulfophenyl]diazenyl]-1-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 58667376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).