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

C46H48N10O21S6 — CID 163501705

IUPAC4-[[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
SMILESC=C(/N=N/c1ccc(NC(=O)Nc2ccc(/N=N/c3cc(C)c(/N=N/c4ccc(S(=O)(=O)O)cc4S(=O)(=O)O)cc3OCCS(=O)(=O)O)c(C)c2)cc1C)/C(=C\C(/N=N/c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O)=C(C)C)OCCS(=O)(=O)O
InChIInChI=1S/C46H48N10O21S6/c1-26(2)39(54-52-37-13-9-33(80(64,65)66)22-44(37)82(70,71)72)24-42(76-15-17-78(58,59)60)30(6)49-50-35-11-7-31(19-27(35)3)47-46(57)48-32-8-12-36(28(4)20-32)51-56-41-21-29(5)40(25-43(41)77-16-18-79(61,62)63)55-53-38-14-10-34(81(67,68)69)23-45(38)83(73,74)75/h7-14,19-25H,6,15-18H2,1-5H3,(H2,47,48,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)/b42-24+,50-49+,54-52+,55-53+,56-51+
InChIKeyCVHRHPNJMFCUET-LFUFMOEMSA-N
MW1269.34 g/mol
LogP9.80
Rot. Bonds24

About 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

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 (PubChem CID 163501705) has the molecular formula C46H48N10O21S6 and a molecular weight of 1269.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID163501705
Molecular FormulaC46H48N10O21S6
Molecular Weight1269.34 g/mol
Exact Mass1268.13
IUPAC Name4-[[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
SMILESC=C(/N=N/c1ccc(NC(=O)Nc2ccc(/N=N/c3cc(C)c(/N=N/c4ccc(S(=O)(=O)O)cc4S(=O)(=O)O)cc3OCCS(=O)(=O)O)c(C)c2)cc1C)/C(=C\C(/N=N/c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O)=C(C)C)OCCS(=O)(=O)O
InChIInChI=1S/C46H48N10O21S6/c1-26(2)39(54-52-37-13-9-33(80(64,65)66)22-44(37)82(70,71)72)24-42(76-15-17-78(58,59)60)30(6)49-50-35-11-7-31(19-27(35)3)47-46(57)48-32-8-12-36(28(4)20-32)51-56-41-21-29(5)40(25-43(41)77-16-18-79(61,62)63)55-53-38-14-10-34(81(67,68)69)23-45(38)83(73,74)75/h7-14,19-25H,6,15-18H2,1-5H3,(H2,47,48,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)/b42-24+,50-49+,54-52+,55-53+,56-51+
InChIKeyCVHRHPNJMFCUET-LFUFMOEMSA-N
XLogP9.80
TPSA484.69 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001269.34
LogP ≤ 59.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 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
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
4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
CID 87945681
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
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
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
7-[[4-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoyl]amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 144937665
8-[[6-[(4-aminobenzoyl)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-5-[[5-methyl-4-[(4-propoxynaphthalen-1-yl)diazenyl]-2-(4-sulfobutoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 140963128
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
sodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate
CID 23668789
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-[[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/N=N/c1ccc(NC(=O)Nc2ccc(/N=N/c3cc(C)c(/N=N/c4ccc(S(=O)(=O)O)cc4S(=O)(=O)O)cc3OCCS(=O)(=O)O)c(C)c2)cc1C)/C(=C\C(/N=N/c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O)=C(C)C)OCCS(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is CVHRHPNJMFCUET-LFUFMOEMSA-N. The full InChI is InChI=1S/C46H48N10O21S6/c1-26(2)39(54-52-37-13-9-33(80(64,65)66)22-44(37)82(70,71)72)24-42(76-15-17-78(58,59)60)30(6)49-50-35-11-7-31(19-27(35)3)47-46(57)48-32-8-12-36(28(4)20-32)51-56-41-21-29(5)40(25-43(41)77-16-18-79(61,62)63)55-53-38-14-10-34(81(67,68)69)23-45(38)83(73,74)75/h7-14,19-25H,6,15-18H2,1-5H3,(H2,47,48,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)/b42-24+,50-49+,54-52+,55-53+,56-51+.
What are the key properties of 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?
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 has a molecular weight of 1269.34 g/mol, XLogP of 9.80, 24 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163501705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).