5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-aminonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C34H26N6O6S2 — CID 5463299

IUPAC5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-aminonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESNc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccccc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2ccccc12
InChIInChI=1S/C34H26N6O6S2/c35-29-15-17-31(27-7-3-1-5-25(27)29)39-37-23-13-11-21(33(19-23)47(41,42)43)9-10-22-12-14-24(20-34(22)48(44,45)46)38-40-32-18-16-30(36)26-6-2-4-8-28(26)32/h1-20H,35-36H2,(H,41,42,43)(H,44,45,46)/b10-9+,39-37+,40-38+
InChIKeyBEOHKTZPLVXCFG-NKPXSSHVSA-N
MW678.75 g/mol
LogP8.65
Rot. Bonds8

About 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-aminonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-aminonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 5463299) has the molecular formula C34H26N6O6S2 and a molecular weight of 678.75 g/mol. Its IUPAC name is 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-aminonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-aminonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID5463299
Molecular FormulaC34H26N6O6S2
Molecular Weight678.75 g/mol
Exact Mass678.14
IUPAC Name5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-aminonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESNc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccccc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2ccccc12
InChIInChI=1S/C34H26N6O6S2/c35-29-15-17-31(27-7-3-1-5-25(27)29)39-37-23-13-11-21(33(19-23)47(41,42)43)9-10-22-12-14-24(20-34(22)48(44,45)46)38-40-32-18-16-30(36)26-6-2-4-8-28(26)32/h1-20H,35-36H2,(H,41,42,43)(H,44,45,46)/b10-9+,39-37+,40-38+
InChIKeyBEOHKTZPLVXCFG-NKPXSSHVSA-N
XLogP8.65
TPSA210.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.75
LogP ≤ 58.65
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': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-aminonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-aminonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 5463299) is 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-aminonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-aminonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-aminonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccccc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2ccccc12.
What is the InChIKey of 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-aminonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is BEOHKTZPLVXCFG-NKPXSSHVSA-N. The full InChI is InChI=1S/C34H26N6O6S2/c35-29-15-17-31(27-7-3-1-5-25(27)29)39-37-23-13-11-21(33(19-23)47(41,42)43)9-10-22-12-14-24(20-34(22)48(44,45)46)38-40-32-18-16-30(36)26-6-2-4-8-28(26)32/h1-20H,35-36H2,(H,41,42,43)(H,44,45,46)/b10-9+,39-37+,40-38+.
What are the key properties of 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-aminonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-aminonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 678.75 g/mol, XLogP of 8.65, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-aminonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 5463299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).