4-amino-3-[[4-[4-[(1-amino-3-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid

C34H28N6O6S2 — CID 153382256

IUPAC4-amino-3-[[4-[4-[(1-amino-3-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCc1cc(/N=N/c2c(S(=O)(=O)O)cc3ccccc3c2N)ccc1-c1ccc(/N=N/c2c(S(=O)(=O)O)cc3ccccc3c2N)cc1C
InChIInChI=1S/C34H28N6O6S2/c1-19-15-23(37-39-33-29(47(41,42)43)17-21-7-3-5-9-27(21)31(33)35)11-13-25(19)26-14-12-24(16-20(26)2)38-40-34-30(48(44,45)46)18-22-8-4-6-10-28(22)32(34)36/h3-18H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46)/b39-37+,40-38+
InChIKeyOXYPWGBFTLWMSM-HVMBLDELSA-N
MW680.77 g/mol
LogP8.77
Rot. Bonds7

About 4-amino-3-[[4-[4-[(1-amino-3-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid

4-amino-3-[[4-[4-[(1-amino-3-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 153382256) has the molecular formula C34H28N6O6S2 and a molecular weight of 680.77 g/mol. Its IUPAC name is 4-amino-3-[[4-[4-[(1-amino-3-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-amino-3-[[4-[4-[(1-amino-3-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID153382256
Molecular FormulaC34H28N6O6S2
Molecular Weight680.77 g/mol
Exact Mass680.15
IUPAC Name4-amino-3-[[4-[4-[(1-amino-3-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCc1cc(/N=N/c2c(S(=O)(=O)O)cc3ccccc3c2N)ccc1-c1ccc(/N=N/c2c(S(=O)(=O)O)cc3ccccc3c2N)cc1C
InChIInChI=1S/C34H28N6O6S2/c1-19-15-23(37-39-33-29(47(41,42)43)17-21-7-3-5-9-27(21)31(33)35)11-13-25(19)26-14-12-24(16-20(26)2)38-40-34-30(48(44,45)46)18-22-8-4-6-10-28(22)32(34)36/h3-18H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46)/b39-37+,40-38+
InChIKeyOXYPWGBFTLWMSM-HVMBLDELSA-N
XLogP8.77
TPSA210.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 58.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

4-amino-3-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-1-sulfonate
CID 139208471
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136714884
4-amino-5-hydroxy-3-(methyldiazenyl)-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135854949
4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136503002
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
4-hydroxy-6-methyl-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 154602868
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 160978939
4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 22832
4-amino-3-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135977968
6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135627073
4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136880360

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[4-[4-[(1-amino-3-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 4-amino-3-[[4-[4-[(1-amino-3-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid (CID 153382256) is 4-amino-3-[[4-[4-[(1-amino-3-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-amino-3-[[4-[4-[(1-amino-3-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 4-amino-3-[[4-[4-[(1-amino-3-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid is Cc1cc(/N=N/c2c(S(=O)(=O)O)cc3ccccc3c2N)ccc1-c1ccc(/N=N/c2c(S(=O)(=O)O)cc3ccccc3c2N)cc1C.
What is the InChIKey of 4-amino-3-[[4-[4-[(1-amino-3-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is OXYPWGBFTLWMSM-HVMBLDELSA-N. The full InChI is InChI=1S/C34H28N6O6S2/c1-19-15-23(37-39-33-29(47(41,42)43)17-21-7-3-5-9-27(21)31(33)35)11-13-25(19)26-14-12-24(16-20(26)2)38-40-34-30(48(44,45)46)18-22-8-4-6-10-28(22)32(34)36/h3-18H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46)/b39-37+,40-38+.
What are the key properties of 4-amino-3-[[4-[4-[(1-amino-3-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid?
4-amino-3-[[4-[4-[(1-amino-3-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 680.77 g/mol, XLogP of 8.77, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[4-[4-[(1-amino-3-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 153382256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).