4-amino-3-[[2-butoxy-4-[3-butoxy-4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid

C42H43N9O9S2 — CID 136734413

IUPAC4-amino-3-[[2-butoxy-4-[3-butoxy-4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
SMILESCCCCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccccc5)c(O)c4c3N)c(OCCCC)c2)ccc1/N=N/c1ccc(N)cc1N
InChIInChI=1S/C42H43N9O9S2/c1-3-5-18-59-34-20-25(12-15-32(34)48-47-31-17-14-28(43)24-30(31)44)26-13-16-33(35(21-26)60-19-6-4-2)49-50-40-36(61(53,54)55)22-27-23-37(62(56,57)58)41(42(52)38(27)39(40)45)51-46-29-10-8-7-9-11-29/h7-17,20-24,52H,3-6,18-19,43-45H2,1-2H3,(H,53,54,55)(H,56,57,58)/b48-47+,50-49+,51-46+
InChIKeySQIMMLCEAVCIBW-XSROXMEDSA-N
MW881.99 g/mol
LogP11.06
Rot. Bonds17

About 4-amino-3-[[2-butoxy-4-[3-butoxy-4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid

4-amino-3-[[2-butoxy-4-[3-butoxy-4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid (PubChem CID 136734413) has the molecular formula C42H43N9O9S2 and a molecular weight of 881.99 g/mol. Its IUPAC name is 4-amino-3-[[2-butoxy-4-[3-butoxy-4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-amino-3-[[2-butoxy-4-[3-butoxy-4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
PubChem CID136734413
Molecular FormulaC42H43N9O9S2
Molecular Weight881.99 g/mol
Exact Mass881.26
IUPAC Name4-amino-3-[[2-butoxy-4-[3-butoxy-4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
SMILESCCCCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccccc5)c(O)c4c3N)c(OCCCC)c2)ccc1/N=N/c1ccc(N)cc1N
InChIInChI=1S/C42H43N9O9S2/c1-3-5-18-59-34-20-25(12-15-32(34)48-47-31-17-14-28(43)24-30(31)44)26-13-16-33(35(21-26)60-19-6-4-2)49-50-40-36(61(53,54)55)22-27-23-37(62(56,57)58)41(42(52)38(27)39(40)45)51-46-29-10-8-7-9-11-29/h7-17,20-24,52H,3-6,18-19,43-45H2,1-2H3,(H,53,54,55)(H,56,57,58)/b48-47+,50-49+,51-46+
InChIKeySQIMMLCEAVCIBW-XSROXMEDSA-N
XLogP11.06
TPSA299.65 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500881.99
LogP ≤ 511.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-amino-3-[[2-butoxy-4-[3-butoxy-4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 170844336
CID 170844336
4-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 148671111
5-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 147506897
6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 135921024
CID 170854187
CID 170854187
CID 137221161
CID 137221161
sodium 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-ethoxyphenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 135421948
CID 170845335
CID 170845335
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 136714800
4-amino-5-hydroxy-3-(methyldiazenyl)-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135854949
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
6-amino-4-hydroxy-3-[(4-phenyldiazenyl-2-propoxyphenyl)diazenyl]naphthalene-2-sulfonate
CID 135920985

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[2-butoxy-4-[3-butoxy-4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid?
The IUPAC name of 4-amino-3-[[2-butoxy-4-[3-butoxy-4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid (CID 136734413) is 4-amino-3-[[2-butoxy-4-[3-butoxy-4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-amino-3-[[2-butoxy-4-[3-butoxy-4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-amino-3-[[2-butoxy-4-[3-butoxy-4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid is CCCCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccccc5)c(O)c4c3N)c(OCCCC)c2)ccc1/N=N/c1ccc(N)cc1N.
What is the InChIKey of 4-amino-3-[[2-butoxy-4-[3-butoxy-4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid?
The InChIKey is SQIMMLCEAVCIBW-XSROXMEDSA-N. The full InChI is InChI=1S/C42H43N9O9S2/c1-3-5-18-59-34-20-25(12-15-32(34)48-47-31-17-14-28(43)24-30(31)44)26-13-16-33(35(21-26)60-19-6-4-2)49-50-40-36(61(53,54)55)22-27-23-37(62(56,57)58)41(42(52)38(27)39(40)45)51-46-29-10-8-7-9-11-29/h7-17,20-24,52H,3-6,18-19,43-45H2,1-2H3,(H,53,54,55)(H,56,57,58)/b48-47+,50-49+,51-46+.
What are the key properties of 4-amino-3-[[2-butoxy-4-[3-butoxy-4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid?
4-amino-3-[[2-butoxy-4-[3-butoxy-4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid has a molecular weight of 881.99 g/mol, XLogP of 11.06, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[2-butoxy-4-[3-butoxy-4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136734413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).