4-amino-6-[[4-[4-[(8-amino-1-hydroxy-3-sulfinato-6-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalene-2-sulfinate

C34H26N6O12S4-2 — CID 136994134

IUPAC4-amino-6-[[4-[4-[(8-amino-1-hydroxy-3-sulfinato-6-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalene-2-sulfinate
SMILESCc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)[O-])cc2cc(S(=O)(=O)O)cc(N)c2c1O
InChIInChI=1S/C34H28N6O12S4/c1-15-7-17(3-5-25(15)37-39-31-27(54(45)46)11-20-10-22(55(47,48)49)14-24(36)30(20)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(56(50,51)52)12-19-9-21(53(43)44)13-23(35)29(19)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44)(H,45,46)(H,47,48,49)(H,50,51,52)/p-2/b39-37+,40-38+
InChIKeyMAPPHQMCMVWSDF-HVMBLDELSA-L
MW838.88 g/mol
LogP6.65
Rot. Bonds9

About 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-3-sulfinato-6-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalene-2-sulfinate

4-amino-6-[[4-[4-[(8-amino-1-hydroxy-3-sulfinato-6-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalene-2-sulfinate (PubChem CID 136994134) has the molecular formula C34H26N6O12S4-2 and a molecular weight of 838.88 g/mol. Its IUPAC name is 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-3-sulfinato-6-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalene-2-sulfinate.

Molecular Properties

Compound Name4-amino-6-[[4-[4-[(8-amino-1-hydroxy-3-sulfinato-6-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalene-2-sulfinate
PubChem CID136994134
Molecular FormulaC34H26N6O12S4-2
Molecular Weight838.88 g/mol
Exact Mass838.05
IUPAC Name4-amino-6-[[4-[4-[(8-amino-1-hydroxy-3-sulfinato-6-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalene-2-sulfinate
SMILESCc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)[O-])cc2cc(S(=O)(=O)O)cc(N)c2c1O
InChIInChI=1S/C34H28N6O12S4/c1-15-7-17(3-5-25(15)37-39-31-27(54(45)46)11-20-10-22(55(47,48)49)14-24(36)30(20)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(56(50,51)52)12-19-9-21(53(43)44)13-23(35)29(19)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44)(H,45,46)(H,47,48,49)(H,50,51,52)/p-2/b39-37+,40-38+
InChIKeyMAPPHQMCMVWSDF-HVMBLDELSA-L
XLogP6.65
TPSA330.94 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500838.88
LogP ≤ 56.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-3-sulfinato-6-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalene-2-sulfinate 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

Trypan Blue, Vetec(TM) reagent grade
CID 135442966
sodium 5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135421783
CID 137221822
CID 137221822
CID 137218003
CID 137218003
sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421888
CID 137180826
CID 137180826
5-amino-3-[[4-[[5-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-4-methoxy-2-methylphenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 170845452
tetrasodium;5-amino-4-hydroxy-3-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-6,8-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper
CID 170839245
5-[(2-amino-4-hydroxyphenyl)diazenyl]-3-[[4-[4-[[7-[(2-amino-4-hydroxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135571055
bis(5-amino-4-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid);chromium;hydron
CID 163360292
[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]imino-oxidoazanium
CID 136642543
4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136502364

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-3-sulfinato-6-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalene-2-sulfinate?
The IUPAC name of 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-3-sulfinato-6-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalene-2-sulfinate (CID 136994134) is 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-3-sulfinato-6-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalene-2-sulfinate.
What is the SMILES notation for 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-3-sulfinato-6-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalene-2-sulfinate?
The canonical SMILES for 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-3-sulfinato-6-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalene-2-sulfinate is Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)[O-])cc2cc(S(=O)(=O)O)cc(N)c2c1O.
What is the InChIKey of 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-3-sulfinato-6-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalene-2-sulfinate?
The InChIKey is MAPPHQMCMVWSDF-HVMBLDELSA-L. The full InChI is InChI=1S/C34H28N6O12S4/c1-15-7-17(3-5-25(15)37-39-31-27(54(45)46)11-20-10-22(55(47,48)49)14-24(36)30(20)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(56(50,51)52)12-19-9-21(53(43)44)13-23(35)29(19)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44)(H,45,46)(H,47,48,49)(H,50,51,52)/p-2/b39-37+,40-38+.
What are the key properties of 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-3-sulfinato-6-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalene-2-sulfinate?
4-amino-6-[[4-[4-[(8-amino-1-hydroxy-3-sulfinato-6-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalene-2-sulfinate has a molecular weight of 838.88 g/mol, XLogP of 6.65, 9 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-3-sulfinato-6-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalene-2-sulfinate is sourced from PubChem (CID 136994134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).