5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonic acid

C26H20N7O5S+ — CID 134164448

IUPAC5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonic acid
SMILESCc1ccc(/N=N/c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C26H19N7O5S/c1-18-7-9-20(10-8-18)27-28-21-11-16-24(25(17-21)39(36,37)38)32-30-26(19-5-3-2-4-6-19)29-31(32)22-12-14-23(15-13-22)33(34)35/h2-17H,1H3/p+1/b28-27+
InChIKeyHHNBNPVHHIGVKE-BYYHNAKLSA-O
MW542.56 g/mol
LogP5.09
Rot. Bonds7

About 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonic acid

5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonic acid (PubChem CID 134164448) has the molecular formula C26H20N7O5S+ and a molecular weight of 542.56 g/mol. Its IUPAC name is 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonic acid
PubChem CID134164448
Molecular FormulaC26H20N7O5S+
Molecular Weight542.56 g/mol
Exact Mass542.12
IUPAC Name5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonic acid
SMILESCc1ccc(/N=N/c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C26H19N7O5S/c1-18-7-9-20(10-8-18)27-28-21-11-16-24(25(17-21)39(36,37)38)32-30-26(19-5-3-2-4-6-19)29-31(32)22-12-14-23(15-13-22)33(34)35/h2-17H,1H3/p+1/b28-27+
InChIKeyHHNBNPVHHIGVKE-BYYHNAKLSA-O
XLogP5.09
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonic acid?
The IUPAC name of 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonic acid (CID 134164448) is 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonic acid.
What is the SMILES notation for 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonic acid?
The canonical SMILES for 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonic acid is Cc1ccc(/N=N/c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonic acid?
The InChIKey is HHNBNPVHHIGVKE-BYYHNAKLSA-O. The full InChI is InChI=1S/C26H19N7O5S/c1-18-7-9-20(10-8-18)27-28-21-11-16-24(25(17-21)39(36,37)38)32-30-26(19-5-3-2-4-6-19)29-31(32)22-12-14-23(15-13-22)33(34)35/h2-17H,1H3/p+1/b28-27+.
What are the key properties of 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonic acid?
5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonic acid has a molecular weight of 542.56 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonic acid is sourced from PubChem (CID 134164448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).