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

C49H48N10O19S4 — CID 136606729

IUPAC4-[[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
SMILESCOc1cc(/N=N/c2cc(OC)c(/N=N/c3c(S(=O)(=O)O)cc4cc(NCOc5ccc(N)cc5)ccc4c3O)cc2OC)c(OC)cc1/N=N/c1cc(OCCCS(=O)(=O)O)c(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1C
InChIInChI=1S/C49H48N10O19S4/c1-27-17-36(54-52-34-14-12-32(80(64,65)66)20-46(34)81(67,68)69)45(77-15-6-16-79(61,62)63)21-35(27)53-55-37-22-42(74-3)38(23-41(37)73-2)56-57-39-24-44(76-5)40(25-43(39)75-4)58-59-48-47(82(70,71)72)19-28-18-30(9-13-33(28)49(48)60)51-26-78-31-10-7-29(50)8-11-31/h7-14,17-25,51,60H,6,15-16,26,50H2,1-5H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b54-52+,55-53+,57-56+,59-58+
InChIKeyIODHLLLDPZWJOQ-SZUCBAGOSA-N
MW1209.24 g/mol
LogP10.98
Rot. Bonds24

About 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

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 (PubChem CID 136606729) has the molecular formula C49H48N10O19S4 and a molecular weight of 1209.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID136606729
Molecular FormulaC49H48N10O19S4
Molecular Weight1209.24 g/mol
Exact Mass1208.20
IUPAC Name4-[[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
SMILESCOc1cc(/N=N/c2cc(OC)c(/N=N/c3c(S(=O)(=O)O)cc4cc(NCOc5ccc(N)cc5)ccc4c3O)cc2OC)c(OC)cc1/N=N/c1cc(OCCCS(=O)(=O)O)c(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1C
InChIInChI=1S/C49H48N10O19S4/c1-27-17-36(54-52-34-14-12-32(80(64,65)66)20-46(34)81(67,68)69)45(77-15-6-16-79(61,62)63)21-35(27)53-55-37-22-42(74-3)38(23-41(37)73-2)56-57-39-24-44(76-5)40(25-43(39)75-4)58-59-48-47(82(70,71)72)19-28-18-30(9-13-33(28)49(48)60)51-26-78-31-10-7-29(50)8-11-31/h7-14,17-25,51,60H,6,15-16,26,50H2,1-5H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b54-52+,55-53+,57-56+,59-58+
InChIKeyIODHLLLDPZWJOQ-SZUCBAGOSA-N
XLogP10.98
TPSA430.02 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001209.24
LogP ≤ 510.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606741
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606748
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200917
3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
CID 137194763
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-acetamido-3-[[4-[[2,4-bis(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137230759
7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137230687
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-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200938
7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[[3-methyl-4-[[4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194789
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-[[3-ethoxy-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137492443

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/N=N/c2cc(OC)c(/N=N/c3c(S(=O)(=O)O)cc4cc(NCOc5ccc(N)cc5)ccc4c3O)cc2OC)c(OC)cc1/N=N/c1cc(OCCCS(=O)(=O)O)c(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1C.
What is the InChIKey of 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?
The InChIKey is IODHLLLDPZWJOQ-SZUCBAGOSA-N. The full InChI is InChI=1S/C49H48N10O19S4/c1-27-17-36(54-52-34-14-12-32(80(64,65)66)20-46(34)81(67,68)69)45(77-15-6-16-79(61,62)63)21-35(27)53-55-37-22-42(74-3)38(23-41(37)73-2)56-57-39-24-44(76-5)40(25-43(39)75-4)58-59-48-47(82(70,71)72)19-28-18-30(9-13-33(28)49(48)60)51-26-78-31-10-7-29(50)8-11-31/h7-14,17-25,51,60H,6,15-16,26,50H2,1-5H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b54-52+,55-53+,57-56+,59-58+.
What are the key properties of 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?
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 has a molecular weight of 1209.24 g/mol, XLogP of 10.98, 24 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136606729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).