6-amino-3-[[2-(1,2-dihydroxyethoxy)-5-methyl-4-[(7-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C29H25N5O13S3 — CID 145275973

IUPAC6-amino-3-[[2-(1,2-dihydroxyethoxy)-5-methyl-4-[(7-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESCc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N)cc3c2O)c(OC(O)CO)cc1/N=N/c1cccc2ccc(S(=O)(=O)O)cc12
InChIInChI=1S/C29H25N5O13S3/c1-14-7-23(33-34-28-26(50(44,45)46)9-16-8-25(49(41,42)43)20(30)11-19(16)29(28)37)24(47-27(36)13-35)12-22(14)32-31-21-4-2-3-15-5-6-17(10-18(15)21)48(38,39)40/h2-12,27,35-37H,13,30H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)/b32-31+,34-33+
InChIKeyVFIYNQUOVCMZST-HSBKYFPUSA-N
MW747.74 g/mol
LogP4.85
Rot. Bonds10

About 6-amino-3-[[2-(1,2-dihydroxyethoxy)-5-methyl-4-[(7-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

6-amino-3-[[2-(1,2-dihydroxyethoxy)-5-methyl-4-[(7-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 145275973) has the molecular formula C29H25N5O13S3 and a molecular weight of 747.74 g/mol. Its IUPAC name is 6-amino-3-[[2-(1,2-dihydroxyethoxy)-5-methyl-4-[(7-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name6-amino-3-[[2-(1,2-dihydroxyethoxy)-5-methyl-4-[(7-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID145275973
Molecular FormulaC29H25N5O13S3
Molecular Weight747.74 g/mol
Exact Mass747.06
IUPAC Name6-amino-3-[[2-(1,2-dihydroxyethoxy)-5-methyl-4-[(7-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESCc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N)cc3c2O)c(OC(O)CO)cc1/N=N/c1cccc2ccc(S(=O)(=O)O)cc12
InChIInChI=1S/C29H25N5O13S3/c1-14-7-23(33-34-28-26(50(44,45)46)9-16-8-25(49(41,42)43)20(30)11-19(16)29(28)37)24(47-27(36)13-35)12-22(14)32-31-21-4-2-3-15-5-6-17(10-18(15)21)48(38,39)40/h2-12,27,35-37H,13,30H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)/b32-31+,34-33+
InChIKeyVFIYNQUOVCMZST-HSBKYFPUSA-N
XLogP4.85
TPSA308.49 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.74
LogP ≤ 54.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-amino-3-[[2-(1,2-dihydroxyethoxy)-5-methyl-4-[(7-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid with MolForge

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Related Compounds

6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135627073
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-6-[[2-(2,3-dihydroxypropoxy)-4-[[2-(2,3-dihydroxypropoxy)-4-[[4-hydroxy-3-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135974873
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
3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[(3-isocyanophenyl)diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962583
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
7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 137082020
6-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135608337
3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962562
6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 165341644
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
7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137230687

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[[2-(1,2-dihydroxyethoxy)-5-methyl-4-[(7-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 6-amino-3-[[2-(1,2-dihydroxyethoxy)-5-methyl-4-[(7-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 145275973) is 6-amino-3-[[2-(1,2-dihydroxyethoxy)-5-methyl-4-[(7-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 6-amino-3-[[2-(1,2-dihydroxyethoxy)-5-methyl-4-[(7-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 6-amino-3-[[2-(1,2-dihydroxyethoxy)-5-methyl-4-[(7-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is Cc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N)cc3c2O)c(OC(O)CO)cc1/N=N/c1cccc2ccc(S(=O)(=O)O)cc12.
What is the InChIKey of 6-amino-3-[[2-(1,2-dihydroxyethoxy)-5-methyl-4-[(7-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is VFIYNQUOVCMZST-HSBKYFPUSA-N. The full InChI is InChI=1S/C29H25N5O13S3/c1-14-7-23(33-34-28-26(50(44,45)46)9-16-8-25(49(41,42)43)20(30)11-19(16)29(28)37)24(47-27(36)13-35)12-22(14)32-31-21-4-2-3-15-5-6-17(10-18(15)21)48(38,39)40/h2-12,27,35-37H,13,30H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)/b32-31+,34-33+.
What are the key properties of 6-amino-3-[[2-(1,2-dihydroxyethoxy)-5-methyl-4-[(7-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
6-amino-3-[[2-(1,2-dihydroxyethoxy)-5-methyl-4-[(7-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 747.74 g/mol, XLogP of 4.85, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[[2-(1,2-dihydroxyethoxy)-5-methyl-4-[(7-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 145275973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).