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

C34H28N8O15S4 — CID 170845452

IUPAC5-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
SMILESCOc1cc(C)c(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)cc2)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O
InChIInChI=1S/C34H28N8O15S4/c1-15-7-26(57-2)25(40-42-32-28(61(54,55)56)11-17-9-21(59(48,49)50)13-23(36)30(17)34(32)44)14-24(15)39-37-18-3-5-19(6-4-18)38-41-31-27(60(51,52)53)10-16-8-20(58(45,46)47)12-22(35)29(16)33(31)43/h3-14,43-44H,35-36H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b39-37+,41-38+,42-40+
InChIKeySMBPGTSHMUGOAK-MVUZIAQXSA-N
MW916.91 g/mol
LogP7.12
Rot. Bonds11

About 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

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 (PubChem CID 170845452) has the molecular formula C34H28N8O15S4 and a molecular weight of 916.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID170845452
Molecular FormulaC34H28N8O15S4
Molecular Weight916.91 g/mol
Exact Mass916.06
IUPAC Name5-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
SMILESCOc1cc(C)c(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)cc2)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O
InChIInChI=1S/C34H28N8O15S4/c1-15-7-26(57-2)25(40-42-32-28(61(54,55)56)11-17-9-21(59(48,49)50)13-23(36)30(17)34(32)44)14-24(15)39-37-18-3-5-19(6-4-18)38-41-31-27(60(51,52)53)10-16-8-20(58(45,46)47)12-22(35)29(16)33(31)43/h3-14,43-44H,35-36H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b39-37+,41-38+,42-40+
InChIKeySMBPGTSHMUGOAK-MVUZIAQXSA-N
XLogP7.12
TPSA393.37 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500916.91
LogP ≤ 57.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-[[4-[[4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methylphenyl]diazenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 163479138
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
Trypan Blue, Vetec(TM) reagent grade
CID 135442966
4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136502364
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646691
CID 170845335
CID 170845335
8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 136600445
dodecasodium;bis(5-amino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate);tris(5-amino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate);5-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 159744401
CID 137221822
CID 137221822
7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200909
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
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C)c(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)cc2)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O.
What is the InChIKey of 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?
The InChIKey is SMBPGTSHMUGOAK-MVUZIAQXSA-N. The full InChI is InChI=1S/C34H28N8O15S4/c1-15-7-26(57-2)25(40-42-32-28(61(54,55)56)11-17-9-21(59(48,49)50)13-23(36)30(17)34(32)44)14-24(15)39-37-18-3-5-19(6-4-18)38-41-31-27(60(51,52)53)10-16-8-20(58(45,46)47)12-22(35)29(16)33(31)43/h3-14,43-44H,35-36H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b39-37+,41-38+,42-40+.
What are the key properties of 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?
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 has a molecular weight of 916.91 g/mol, XLogP of 7.12, 11 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170845452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).