4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid

C53H60N10O29S8 — CID 134334870

IUPAC4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
SMILESCc1cc(NC(=O)Nc2cc(C)c(/N=N/c3cc(C)c(/N=N/c4ccc(S(=O)(=O)O)cc4S(=O)(=O)O)cc3OCCCS(=O)(=O)O)cc2OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)cc1/N=N/c1cc(C)c(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1OCCCS(=O)(=O)O
InChIInChI=1S/C53H60N10O29S8/c1-31-21-43(47(89-13-5-17-93(65,66)67)27-39(31)60-62-45-23-33(3)41(29-49(45)91-15-7-19-95(71,72)73)58-56-37-11-9-35(97(77,78)79)25-51(37)99(83,84)85)54-53(64)55-44-22-32(2)40(28-48(44)90-14-6-18-94(68,69)70)61-63-46-24-34(4)42(30-50(46)92-16-8-20-96(74,75)76)59-57-38-12-10-36(98(80,81)82)26-52(38)100(86,87)88/h9-12,21-30H,5-8,13-20H2,1-4H3,(H2,54,55,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)/b58-56+,59-57+,62-60+,63-61+
InChIKeyBGFBRURISSHJGB-MAKHZFNOSA-N
MW1557.64 g/mol
LogP9.84
Rot. Bonds34

About 4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid

4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid (PubChem CID 134334870) has the molecular formula C53H60N10O29S8 and a molecular weight of 1557.64 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
PubChem CID134334870
Molecular FormulaC53H60N10O29S8
Molecular Weight1557.64 g/mol
Exact Mass1556.13
IUPAC Name4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
SMILESCc1cc(NC(=O)Nc2cc(C)c(/N=N/c3cc(C)c(/N=N/c4ccc(S(=O)(=O)O)cc4S(=O)(=O)O)cc3OCCCS(=O)(=O)O)cc2OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)cc1/N=N/c1cc(C)c(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1OCCCS(=O)(=O)O
InChIInChI=1S/C53H60N10O29S8/c1-31-21-43(47(89-13-5-17-93(65,66)67)27-39(31)60-62-45-23-33(3)41(29-49(45)91-15-7-19-95(71,72)73)58-56-37-11-9-35(97(77,78)79)25-51(37)99(83,84)85)54-53(64)55-44-22-32(2)40(28-48(44)90-14-6-18-94(68,69)70)61-63-46-24-34(4)42(30-50(46)92-16-8-20-96(74,75)76)59-57-38-12-10-36(98(80,81)82)26-52(38)100(86,87)88/h9-12,21-30H,5-8,13-20H2,1-4H3,(H2,54,55,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)/b58-56+,59-57+,62-60+,63-61+
InChIKeyBGFBRURISSHJGB-MAKHZFNOSA-N
XLogP9.84
TPSA611.89 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds34
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001557.64
LogP ≤ 59.84
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

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-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid with MolForge

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Related Compounds

4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-ethoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]carbamoylamino]-2,5-dimethylphenyl]diazenyl]-2-ethoxy-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
CID 145189946
6-[[4-[[4-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 134334872
4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
CID 87945681
3-[5-methoxy-2-[[4-[[5-methoxy-4-[[2-methoxy-4-[[4-[[4-methoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]phenoxy]propane-1-sulfonic acid
CID 145189934
4-[[4-[[4-[[4-[[(3E)-5-[(2,4-disulfophenyl)diazenyl]-6-methyl-3-(2-sulfoethoxy)hepta-1,3,5-trien-2-yl]diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-2-methyl-5-(2-sulfoethoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
CID 163501705
3-[[2,5-dimethyl-4-[[5-methyl-4-[[4-(methylaminooxy)-2-sulfophenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid
CID 143896693
4-[[4-[[4-[[4-[[6-[(4-aminophenoxy)methylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606729
2-[[4-[[4-[5-chloro-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-[[4-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]pentylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 118699783
2-[[4-[[4-[3,5-dimethyl-4-[4-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89348485
6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid
CID 145189836
2-[[2-methyl-4-[[4-[[4-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylamino]-6-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 121346357
4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid
CID 158421445

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid (CID 134334870) is 4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid is Cc1cc(NC(=O)Nc2cc(C)c(/N=N/c3cc(C)c(/N=N/c4ccc(S(=O)(=O)O)cc4S(=O)(=O)O)cc3OCCCS(=O)(=O)O)cc2OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)cc1/N=N/c1cc(C)c(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1OCCCS(=O)(=O)O.
What is the InChIKey of 4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid?
The InChIKey is BGFBRURISSHJGB-MAKHZFNOSA-N. The full InChI is InChI=1S/C53H60N10O29S8/c1-31-21-43(47(89-13-5-17-93(65,66)67)27-39(31)60-62-45-23-33(3)41(29-49(45)91-15-7-19-95(71,72)73)58-56-37-11-9-35(97(77,78)79)25-51(37)99(83,84)85)54-53(64)55-44-22-32(2)40(28-48(44)90-14-6-18-94(68,69)70)61-63-46-24-34(4)42(30-50(46)92-16-8-20-96(74,75)76)59-57-38-12-10-36(98(80,81)82)26-52(38)100(86,87)88/h9-12,21-30H,5-8,13-20H2,1-4H3,(H2,54,55,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)/b58-56+,59-57+,62-60+,63-61+.
What are the key properties of 4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid?
4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid has a molecular weight of 1557.64 g/mol, XLogP of 9.84, 34 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 134334870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).