2-[4-[(E)-2-(2-methyl-4-nitrophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-7-sulfonic acid

C25H18N4O8S2 — CID 163415595

IUPAC2-[4-[(E)-2-(2-methyl-4-nitrophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-7-sulfonic acid
SMILESCc1cc([N+](=O)[O-])ccc1/C=C/c1ccc(-n2nc3ccc4cc(S(=O)(=O)O)ccc4c3n2)cc1S(=O)(=O)O
InChIInChI=1S/C25H18N4O8S2/c1-15-12-20(29(30)31)8-4-16(15)2-3-17-5-7-19(14-24(17)39(35,36)37)28-26-23-11-6-18-13-21(38(32,33)34)9-10-22(18)25(23)27-28/h2-14H,1H3,(H,32,33,34)(H,35,36,37)/b3-2+
InChIKeyAECNSUOHQBEMDH-NSCUHMNNSA-N
MW566.57 g/mol
LogP4.45
Rot. Bonds6

About 2-[4-[(E)-2-(2-methyl-4-nitrophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-7-sulfonic acid

2-[4-[(E)-2-(2-methyl-4-nitrophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-7-sulfonic acid (PubChem CID 163415595) has the molecular formula C25H18N4O8S2 and a molecular weight of 566.57 g/mol. Its IUPAC name is 2-[4-[(E)-2-(2-methyl-4-nitrophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-7-sulfonic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-(2-methyl-4-nitrophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-7-sulfonic acid
PubChem CID163415595
Molecular FormulaC25H18N4O8S2
Molecular Weight566.57 g/mol
Exact Mass566.06
IUPAC Name2-[4-[(E)-2-(2-methyl-4-nitrophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-7-sulfonic acid
SMILESCc1cc([N+](=O)[O-])ccc1/C=C/c1ccc(-n2nc3ccc4cc(S(=O)(=O)O)ccc4c3n2)cc1S(=O)(=O)O
InChIInChI=1S/C25H18N4O8S2/c1-15-12-20(29(30)31)8-4-16(15)2-3-17-5-7-19(14-24(17)39(35,36)37)28-26-23-11-6-18-13-21(38(32,33)34)9-10-22(18)25(23)27-28/h2-14H,1H3,(H,32,33,34)(H,35,36,37)/b3-2+
InChIKeyAECNSUOHQBEMDH-NSCUHMNNSA-N
XLogP4.45
TPSA182.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-2-(2-methyl-4-nitrophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-7-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid
CID 102208406
CID 131878573
CID 131878573
trisodium;2-[4-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate
CID 132568446
2-[4-sulfo-3-[2-[2-sulfo-5-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid
CID 170850168
2-[(E)-2-(4-benzo[e]benzotriazol-2-ylphenyl)ethenyl]benzenesulfonic acid
CID 102019172
sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 154734921
6-amino-7-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-2-phenylbenzotriazole-5-sulfonic acid
CID 134867953
9-hydroxy-2-methyl-3-(4-nitroanilino)benzo[e]benzimidazole-4,7-disulfonic acid
CID 154148192
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
methyl 2-[2-[2-methoxysulfonyl-4-(5-methylbenzo[e]benzotriazol-2-yl)phenyl]ethenyl]-5-[[4-(7-sulfinooxybenzo[e]benzotriazol-2-yl)phenyl]diazenyl]benzenesulfonate
CID 88979573
5-benzo[e]benzotriazol-2-yl-N-ethyl-2-(2-phenylethenyl)benzenesulfonamide
CID 54424074
6-hydroxy-5-(5-methylbenzotriazol-2-yl)naphthalene-2-sulfonic acid
CID 102249844

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(2-methyl-4-nitrophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-7-sulfonic acid?
The IUPAC name of 2-[4-[(E)-2-(2-methyl-4-nitrophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-7-sulfonic acid (CID 163415595) is 2-[4-[(E)-2-(2-methyl-4-nitrophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-7-sulfonic acid.
What is the SMILES notation for 2-[4-[(E)-2-(2-methyl-4-nitrophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-7-sulfonic acid?
The canonical SMILES for 2-[4-[(E)-2-(2-methyl-4-nitrophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-7-sulfonic acid is Cc1cc([N+](=O)[O-])ccc1/C=C/c1ccc(-n2nc3ccc4cc(S(=O)(=O)O)ccc4c3n2)cc1S(=O)(=O)O.
What is the InChIKey of 2-[4-[(E)-2-(2-methyl-4-nitrophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-7-sulfonic acid?
The InChIKey is AECNSUOHQBEMDH-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H18N4O8S2/c1-15-12-20(29(30)31)8-4-16(15)2-3-17-5-7-19(14-24(17)39(35,36)37)28-26-23-11-6-18-13-21(38(32,33)34)9-10-22(18)25(23)27-28/h2-14H,1H3,(H,32,33,34)(H,35,36,37)/b3-2+.
What are the key properties of 2-[4-[(E)-2-(2-methyl-4-nitrophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-7-sulfonic acid?
2-[4-[(E)-2-(2-methyl-4-nitrophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-7-sulfonic acid has a molecular weight of 566.57 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(2-methyl-4-nitrophenyl)ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-7-sulfonic acid is sourced from PubChem (CID 163415595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).