3-amino-5-hydroxy-6-[[4-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]-7-sulfinonaphthalene-2-sulfonic acid

C37H31N9O10S3 — CID 136981549

IUPAC3-amino-5-hydroxy-6-[[4-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]-7-sulfinonaphthalene-2-sulfonic acid
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1/N=N/c1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)O)cc4cc(S(=O)(=O)O)c(N)cc4c3O)cc2C)cc1C
InChIInChI=1S/C37H31N9O10S3/c1-20-14-25(42-46-36-34(57(48)49)15-22-16-35(59(53,54)55)29(38)19-28(22)37(36)47)8-10-30(20)43-41-24-7-11-31(21(2)13-24)44-45-32-12-9-26(18-33(32)56-3)40-39-23-5-4-6-27(17-23)58(50,51)52/h4-19,47H,38H2,1-3H3,(H,48,49)(H,50,51,52)(H,53,54,55)/b40-39+,43-41+,45-44+,46-42+
InChIKeySJCZPBNZGSDTFN-CTFMQLSHSA-N
MW857.91 g/mol
LogP10.49
Rot. Bonds12

About 3-amino-5-hydroxy-6-[[4-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]-7-sulfinonaphthalene-2-sulfonic acid

3-amino-5-hydroxy-6-[[4-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]-7-sulfinonaphthalene-2-sulfonic acid (PubChem CID 136981549) has the molecular formula C37H31N9O10S3 and a molecular weight of 857.91 g/mol. Its IUPAC name is 3-amino-5-hydroxy-6-[[4-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]-7-sulfinonaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-amino-5-hydroxy-6-[[4-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]-7-sulfinonaphthalene-2-sulfonic acid
PubChem CID136981549
Molecular FormulaC37H31N9O10S3
Molecular Weight857.91 g/mol
Exact Mass857.14
IUPAC Name3-amino-5-hydroxy-6-[[4-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]-7-sulfinonaphthalene-2-sulfonic acid
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1/N=N/c1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)O)cc4cc(S(=O)(=O)O)c(N)cc4c3O)cc2C)cc1C
InChIInChI=1S/C37H31N9O10S3/c1-20-14-25(42-46-36-34(57(48)49)15-22-16-35(59(53,54)55)29(38)19-28(22)37(36)47)8-10-30(20)43-41-24-7-11-31(21(2)13-24)44-45-32-12-9-26(18-33(32)56-3)40-39-23-5-4-6-27(17-23)58(50,51)52/h4-19,47H,38H2,1-3H3,(H,48,49)(H,50,51,52)(H,53,54,55)/b40-39+,43-41+,45-44+,46-42+
InChIKeySJCZPBNZGSDTFN-CTFMQLSHSA-N
XLogP10.49
TPSA300.40 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.91
LogP ≤ 510.49
H-Bond Donors ≤ 55
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 3-amino-5-hydroxy-6-[[4-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]-7-sulfinonaphthalene-2-sulfonic acid with MolForge

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Related Compounds

6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646692
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646691
3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136606721
CID 170841644
CID 170841644
2-[2-[[7-[(4-amino-2-methoxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4-methyl-5-[(3-sulfophenyl)diazenyl]phenoxy]acetic acid
CID 136618008
6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135627073
3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 163479138
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
sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate
CID 135666524
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 145189854

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-hydroxy-6-[[4-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]-7-sulfinonaphthalene-2-sulfonic acid?
The IUPAC name of 3-amino-5-hydroxy-6-[[4-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]-7-sulfinonaphthalene-2-sulfonic acid (CID 136981549) is 3-amino-5-hydroxy-6-[[4-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]-7-sulfinonaphthalene-2-sulfonic acid.
What is the SMILES notation for 3-amino-5-hydroxy-6-[[4-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]-7-sulfinonaphthalene-2-sulfonic acid?
The canonical SMILES for 3-amino-5-hydroxy-6-[[4-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]-7-sulfinonaphthalene-2-sulfonic acid is COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1/N=N/c1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)O)cc4cc(S(=O)(=O)O)c(N)cc4c3O)cc2C)cc1C.
What is the InChIKey of 3-amino-5-hydroxy-6-[[4-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]-7-sulfinonaphthalene-2-sulfonic acid?
The InChIKey is SJCZPBNZGSDTFN-CTFMQLSHSA-N. The full InChI is InChI=1S/C37H31N9O10S3/c1-20-14-25(42-46-36-34(57(48)49)15-22-16-35(59(53,54)55)29(38)19-28(22)37(36)47)8-10-30(20)43-41-24-7-11-31(21(2)13-24)44-45-32-12-9-26(18-33(32)56-3)40-39-23-5-4-6-27(17-23)58(50,51)52/h4-19,47H,38H2,1-3H3,(H,48,49)(H,50,51,52)(H,53,54,55)/b40-39+,43-41+,45-44+,46-42+.
What are the key properties of 3-amino-5-hydroxy-6-[[4-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]-7-sulfinonaphthalene-2-sulfonic acid?
3-amino-5-hydroxy-6-[[4-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]-7-sulfinonaphthalene-2-sulfonic acid has a molecular weight of 857.91 g/mol, XLogP of 10.49, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-hydroxy-6-[[4-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]-7-sulfinonaphthalene-2-sulfonic acid is sourced from PubChem (CID 136981549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).