4-[3-[[1-hydroxy-7-[[1-hydroxy-5-[[5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-6-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzoic acid

C64H50N12O25S6 — CID 121389231

IUPAC4-[3-[[1-hydroxy-7-[[1-hydroxy-5-[[5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-6-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzoic acid
SMILESCNc1ccc2c(O)c(/N=N/c3ccc4cc(S(=O)(=O)O)c(/N=N/c5cccc(Nc6ccc(C(=O)O)cc6)c5)c(O)c4c3)c(S(=O)(=O)O)cc2c1/N=N/c1ccc2c(O)c(/N=N/c3cc(C)c(/N=N/c4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(O)c45)cc3OCCCS(=O)(=O)O)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C64H50N12O25S6/c1-31-19-49(52(101-17-4-18-102(83,84)85)30-48(31)70-72-50-27-41(103(86,87)88)21-35-22-42(104(89,90)91)28-51(77)56(35)50)71-76-58-54(106(95,96)97)24-34-20-39(13-14-43(34)61(58)78)68-73-57-46-29-55(107(98,99)100)60(62(79)44(46)15-16-47(57)65-2)75-69-40-12-9-33-23-53(105(92,93)94)59(63(80)45(33)26-40)74-67-38-6-3-5-37(25-38)66-36-10-7-32(8-11-36)64(81)82/h3,5-16,19-30,65-66,77-80H,4,17-18H2,1-2H3,(H,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)/b72-70+,73-68+,74-67+,75-69+,76-71+
InChIKeyXRVREZALRFYHQR-AZYQXYOHSA-N
MW1579.56 g/mol
LogP14.88
Rot. Bonds24

About 4-[3-[[1-hydroxy-7-[[1-hydroxy-5-[[5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-6-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzoic acid

4-[3-[[1-hydroxy-7-[[1-hydroxy-5-[[5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-6-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzoic acid (PubChem CID 121389231) has the molecular formula C64H50N12O25S6 and a molecular weight of 1579.56 g/mol. Its IUPAC name is 4-[3-[[1-hydroxy-7-[[1-hydroxy-5-[[5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-6-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzoic acid.

Molecular Properties

Compound Name4-[3-[[1-hydroxy-7-[[1-hydroxy-5-[[5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-6-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzoic acid
PubChem CID121389231
Molecular FormulaC64H50N12O25S6
Molecular Weight1579.56 g/mol
Exact Mass1578.13
IUPAC Name4-[3-[[1-hydroxy-7-[[1-hydroxy-5-[[5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-6-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzoic acid
SMILESCNc1ccc2c(O)c(/N=N/c3ccc4cc(S(=O)(=O)O)c(/N=N/c5cccc(Nc6ccc(C(=O)O)cc6)c5)c(O)c4c3)c(S(=O)(=O)O)cc2c1/N=N/c1ccc2c(O)c(/N=N/c3cc(C)c(/N=N/c4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(O)c45)cc3OCCCS(=O)(=O)O)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C64H50N12O25S6/c1-31-19-49(52(101-17-4-18-102(83,84)85)30-48(31)70-72-50-27-41(103(86,87)88)21-35-22-42(104(89,90)91)28-51(77)56(35)50)71-76-58-54(106(95,96)97)24-34-20-39(13-14-43(34)61(58)78)68-73-57-46-29-55(107(98,99)100)60(62(79)44(46)15-16-47(57)65-2)75-69-40-12-9-33-23-53(105(92,93)94)59(63(80)45(33)26-40)74-67-38-6-3-5-37(25-38)66-36-10-7-32(8-11-36)64(81)82/h3,5-16,19-30,65-66,77-80H,4,17-18H2,1-2H3,(H,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)/b72-70+,73-68+,74-67+,75-69+,76-71+
InChIKeyXRVREZALRFYHQR-AZYQXYOHSA-N
XLogP14.88
TPSA601.33 Ų
H-Bond Donors13
H-Bond Acceptors30
Rotatable Bonds24
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001579.56
LogP ≤ 514.88
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1030

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'}

Analyze 4-[3-[[1-hydroxy-7-[[1-hydroxy-5-[[5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-6-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzoic acid with MolForge

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Related Compounds

7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[5-methyl-2-(3-sulfopropoxy)-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194810
7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194770
4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid;molecular hydrogen
CID 159760951
7-anilino-3-[[4-[[2,5-dimethoxy-4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200908
3-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-3-methoxybenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
CID 137194785
3-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-3-methoxyphenyl]diazenyl]-3-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
CID 137194751
6-[[6-[[6-[[2-carboxy-4-(sulfinatoamino)phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]diazenyl]-5-hydroxy-2-(methylamino)naphthalen-1-yl]diazenyl]-1-hydroxy-2-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-3-sulfonaphthalene;bis(sulfur trioxide)
CID 157308233
3-[6-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid
CID 136960775
7-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-3-methoxynaphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 140963085
2-[[2-(4-amino-3-sulfoanilino)-6-[[6-[(2,4-disulfophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 121389170
3-[[2,5-dimethoxy-4-[[7-sulfo-4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid
CID 137492470
7-anilino-3-[[4-[(2,5-dimethyl-4-phenyldiazenylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136995279

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-hydroxy-7-[[1-hydroxy-5-[[5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-6-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzoic acid?
The IUPAC name of 4-[3-[[1-hydroxy-7-[[1-hydroxy-5-[[5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-6-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzoic acid (CID 121389231) is 4-[3-[[1-hydroxy-7-[[1-hydroxy-5-[[5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-6-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzoic acid.
What is the SMILES notation for 4-[3-[[1-hydroxy-7-[[1-hydroxy-5-[[5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-6-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzoic acid?
The canonical SMILES for 4-[3-[[1-hydroxy-7-[[1-hydroxy-5-[[5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-6-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzoic acid is CNc1ccc2c(O)c(/N=N/c3ccc4cc(S(=O)(=O)O)c(/N=N/c5cccc(Nc6ccc(C(=O)O)cc6)c5)c(O)c4c3)c(S(=O)(=O)O)cc2c1/N=N/c1ccc2c(O)c(/N=N/c3cc(C)c(/N=N/c4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(O)c45)cc3OCCCS(=O)(=O)O)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of 4-[3-[[1-hydroxy-7-[[1-hydroxy-5-[[5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-6-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzoic acid?
The InChIKey is XRVREZALRFYHQR-AZYQXYOHSA-N. The full InChI is InChI=1S/C64H50N12O25S6/c1-31-19-49(52(101-17-4-18-102(83,84)85)30-48(31)70-72-50-27-41(103(86,87)88)21-35-22-42(104(89,90)91)28-51(77)56(35)50)71-76-58-54(106(95,96)97)24-34-20-39(13-14-43(34)61(58)78)68-73-57-46-29-55(107(98,99)100)60(62(79)44(46)15-16-47(57)65-2)75-69-40-12-9-33-23-53(105(92,93)94)59(63(80)45(33)26-40)74-67-38-6-3-5-37(25-38)66-36-10-7-32(8-11-36)64(81)82/h3,5-16,19-30,65-66,77-80H,4,17-18H2,1-2H3,(H,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)/b72-70+,73-68+,74-67+,75-69+,76-71+.
What are the key properties of 4-[3-[[1-hydroxy-7-[[1-hydroxy-5-[[5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-6-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzoic acid?
4-[3-[[1-hydroxy-7-[[1-hydroxy-5-[[5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-6-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzoic acid has a molecular weight of 1579.56 g/mol, XLogP of 14.88, 24 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-hydroxy-7-[[1-hydroxy-5-[[5-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-6-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]anilino]benzoic acid is sourced from PubChem (CID 121389231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).