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

C51H56N10O23S6 — CID 145189946

IUPAC4-[[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
SMILESCCOc1cc(/N=N/c2cc(C)c(NC(=O)Nc3cc(C)c(/N=N/c4cc(OCC)c(/N=N/c5ccc(S(=O)(=O)O)cc5S(=O)(=O)O)cc4OCCCS(=O)(=O)O)cc3C)cc2C)c(OCCCS(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C51H56N10O23S6/c1-7-81-45-25-43(47(83-15-9-17-85(63,64)65)27-41(45)58-54-35-13-11-33(87(69,70)71)23-49(35)89(75,76)77)60-56-39-21-29(3)37(19-31(39)5)52-51(62)53-38-20-32(6)40(22-30(38)4)57-61-44-26-46(82-8-2)42(28-48(44)84-16-10-18-86(66,67)68)59-55-36-14-12-34(88(72,73)74)24-50(36)90(78,79)80/h11-14,19-28H,7-10,15-18H2,1-6H3,(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/b58-54+,59-55+,60-56+,61-57+
InChIKeyGTTKBNLJDNFDTE-CYMDEEQTSA-N
MW1369.46 g/mol
LogP11.32
Rot. Bonds28

About 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

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 (PubChem CID 145189946) has the molecular formula C51H56N10O23S6 and a molecular weight of 1369.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID145189946
Molecular FormulaC51H56N10O23S6
Molecular Weight1369.46 g/mol
Exact Mass1368.18
IUPAC Name4-[[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
SMILESCCOc1cc(/N=N/c2cc(C)c(NC(=O)Nc3cc(C)c(/N=N/c4cc(OCC)c(/N=N/c5ccc(S(=O)(=O)O)cc5S(=O)(=O)O)cc4OCCCS(=O)(=O)O)cc3C)cc2C)c(OCCCS(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C51H56N10O23S6/c1-7-81-45-25-43(47(83-15-9-17-85(63,64)65)27-41(45)58-54-35-13-11-33(87(69,70)71)23-49(35)89(75,76)77)60-56-39-21-29(3)37(19-31(39)5)52-51(62)53-38-20-32(6)40(22-30(38)4)57-61-44-26-46(82-8-2)42(28-48(44)84-16-10-18-86(66,67)68)59-55-36-14-12-34(88(72,73)74)24-50(36)90(78,79)80/h11-14,19-28H,7-10,15-18H2,1-6H3,(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/b58-54+,59-55+,60-56+,61-57+
InChIKeyGTTKBNLJDNFDTE-CYMDEEQTSA-N
XLogP11.32
TPSA503.15 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds28
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001369.46
LogP ≤ 511.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

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-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 with MolForge

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Related Compounds

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
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
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-[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
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
4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid
CID 20741785
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(/N=N/c2cc(C)c(NC(=O)Nc3cc(C)c(/N=N/c4cc(OCC)c(/N=N/c5ccc(S(=O)(=O)O)cc5S(=O)(=O)O)cc4OCCCS(=O)(=O)O)cc3C)cc2C)c(OCCCS(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is GTTKBNLJDNFDTE-CYMDEEQTSA-N. The full InChI is InChI=1S/C51H56N10O23S6/c1-7-81-45-25-43(47(83-15-9-17-85(63,64)65)27-41(45)58-54-35-13-11-33(87(69,70)71)23-49(35)89(75,76)77)60-56-39-21-29(3)37(19-31(39)5)52-51(62)53-38-20-32(6)40(22-30(38)4)57-61-44-26-46(82-8-2)42(28-48(44)84-16-10-18-86(66,67)68)59-55-36-14-12-34(88(72,73)74)24-50(36)90(78,79)80/h11-14,19-28H,7-10,15-18H2,1-6H3,(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/b58-54+,59-55+,60-56+,61-57+.
What are the key properties of 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?
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 has a molecular weight of 1369.46 g/mol, XLogP of 11.32, 28 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145189946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).