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

C60H50N12O25S6 — CID 121384606

About 4-hydroxy-5-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-7-[[5-hydroxy-6-[[5-hydroxy-6-[[5-(methanimidoyloxymethyl)-2-sulfophenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)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-(methanimidoyloxymethyl)-2-sulfophenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 121384606) has the molecular formula C60H50N12O25S6 and a molecular weight of 1531.52 g/mol. Its IUPAC name is 4-hydroxy-5-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-7-[[5-hydroxy-6-[[5-hydroxy-6-[[5-(methanimidoyloxymethyl)-2-sulfophenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)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-(methanimidoyloxymethyl)-2-sulfophenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 121384606
• Molecular Formula: C60H50N12O25S6
• Molecular Weight: 1531.52 g/mol
• Exact Mass: 1530.13
• IUPAC Name: 4-hydroxy-5-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-7-[[5-hydroxy-6-[[5-hydroxy-6-[[5-(methanimidoyloxymethyl)-2-sulfophenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: [H]/N=C/OCc1ccc(S(=O)(=O)O)c(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4ccc5c(/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/C60H50N12O25S6/c1-30-19-47(51(97-17-16-73)27-46(30)67-70-49-25-35(99(81,82)83)21-33-22-36(100(84,85)86)26-50(74)54(33)49)68-72-56-53(102(90,91)92)23-32-4-5-34(24-41(32)59(56)77)63-71-55-37-6-11-43(57(75)38(37)7-10-42(55)62-15-2-18-98(78,79)80)64-66-45-13-8-39-40(60(45)103(93,94)95)9-12-44(58(39)76)65-69-48-20-31(28-96-29-61)3-14-52(48)101(87,88)89/h3-14,19-27,29,61-62,73-77H,2,15-18,28H2,1H3,(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)/b61-29+,66-64+,69-65+,70-67+,71-63+,72-68+
• InChIKey: BGSQWLCVYSNTSV-NSSWUNNXSA-N
• XLogP: 12.93
• TPSA: 605.31 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 26
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1531.52
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

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-(methanimidoyloxymethyl)-2-sulfophenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)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-(methanimidoyloxymethyl)-2-sulfophenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 121384606) is 4-hydroxy-5-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-7-[[5-hydroxy-6-[[5-hydroxy-6-[[5-(methanimidoyloxymethyl)-2-sulfophenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)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-(methanimidoyloxymethyl)-2-sulfophenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)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-(methanimidoyloxymethyl)-2-sulfophenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid is [H]/N=C/OCc1ccc(S(=O)(=O)O)c(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4ccc5c(/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-(methanimidoyloxymethyl)-2-sulfophenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid?

The InChIKey is BGSQWLCVYSNTSV-NSSWUNNXSA-N. The full InChI is InChI=1S/C60H50N12O25S6/c1-30-19-47(51(97-17-16-73)27-46(30)67-70-49-25-35(99(81,82)83)21-33-22-36(100(84,85)86)26-50(74)54(33)49)68-72-56-53(102(90,91)92)23-32-4-5-34(24-41(32)59(56)77)63-71-55-37-6-11-43(57(75)38(37)7-10-42(55)62-15-2-18-98(78,79)80)64-66-45-13-8-39-40(60(45)103(93,94)95)9-12-44(58(39)76)65-69-48-20-31(28-96-29-61)3-14-52(48)101(87,88)89/h3-14,19-27,29,61-62,73-77H,2,15-18,28H2,1H3,(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)/b61-29+,66-64+,69-65+,70-67+,71-63+,72-68+.

What are the key properties of 4-hydroxy-5-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-7-[[5-hydroxy-6-[[5-hydroxy-6-[[5-(methanimidoyloxymethyl)-2-sulfophenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)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-(methanimidoyloxymethyl)-2-sulfophenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 1531.52 g/mol, XLogP of 12.93, 26 rotatable bonds, 13 hydrogen bond donors, and 31 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-(methanimidoyloxymethyl)-2-sulfophenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]-2-(3-sulfopropylamino)naphthalen-1-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 121384606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).