9-hydroxy-2-[2-methoxy-4-(4-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-7-sulfonic acid;hydrochloride

C25H21ClN2O5S — CID 10278461

IUPAC9-hydroxy-2-[2-methoxy-4-(4-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-7-sulfonic acid;hydrochloride
SMILESCOc1cc(-c2ccc(C)cc2)ccc1-c1nc2c(ccc3cc(S(=O)(=O)O)cc(O)c32)[nH]1.Cl
InChIInChI=1S/C25H20N2O5S.ClH/c1-14-3-5-15(6-4-14)16-7-9-19(22(12-16)32-2)25-26-20-10-8-17-11-18(33(29,30)31)13-21(28)23(17)24(20)27-25;/h3-13,28H,1-2H3,(H,26,27)(H,29,30,31);1H
InChIKeyTUXHKAASBONHTC-UHFFFAOYSA-N
MW496.97 g/mol
LogP5.74
Rot. Bonds4

About 9-hydroxy-2-[2-methoxy-4-(4-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-7-sulfonic acid;hydrochloride

9-hydroxy-2-[2-methoxy-4-(4-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-7-sulfonic acid;hydrochloride (PubChem CID 10278461) has the molecular formula C25H21ClN2O5S and a molecular weight of 496.97 g/mol. Its IUPAC name is 9-hydroxy-2-[2-methoxy-4-(4-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-7-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name9-hydroxy-2-[2-methoxy-4-(4-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-7-sulfonic acid;hydrochloride
PubChem CID10278461
Molecular FormulaC25H21ClN2O5S
Molecular Weight496.97 g/mol
Exact Mass496.09
IUPAC Name9-hydroxy-2-[2-methoxy-4-(4-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-7-sulfonic acid;hydrochloride
SMILESCOc1cc(-c2ccc(C)cc2)ccc1-c1nc2c(ccc3cc(S(=O)(=O)O)cc(O)c32)[nH]1.Cl
InChIInChI=1S/C25H20N2O5S.ClH/c1-14-3-5-15(6-4-14)16-7-9-19(22(12-16)32-2)25-26-20-10-8-17-11-18(33(29,30)31)13-21(28)23(17)24(20)27-25;/h3-13,28H,1-2H3,(H,26,27)(H,29,30,31);1H
InChIKeyTUXHKAASBONHTC-UHFFFAOYSA-N
XLogP5.74
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.97
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2-[2-methoxy-4-(4-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-7-sulfonic acid;hydrochloride?
The IUPAC name of 9-hydroxy-2-[2-methoxy-4-(4-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-7-sulfonic acid;hydrochloride (CID 10278461) is 9-hydroxy-2-[2-methoxy-4-(4-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-7-sulfonic acid;hydrochloride.
What is the SMILES notation for 9-hydroxy-2-[2-methoxy-4-(4-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-7-sulfonic acid;hydrochloride?
The canonical SMILES for 9-hydroxy-2-[2-methoxy-4-(4-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-7-sulfonic acid;hydrochloride is COc1cc(-c2ccc(C)cc2)ccc1-c1nc2c(ccc3cc(S(=O)(=O)O)cc(O)c32)[nH]1.Cl.
What is the InChIKey of 9-hydroxy-2-[2-methoxy-4-(4-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-7-sulfonic acid;hydrochloride?
The InChIKey is TUXHKAASBONHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5S.ClH/c1-14-3-5-15(6-4-14)16-7-9-19(22(12-16)32-2)25-26-20-10-8-17-11-18(33(29,30)31)13-21(28)23(17)24(20)27-25;/h3-13,28H,1-2H3,(H,26,27)(H,29,30,31);1H.
What are the key properties of 9-hydroxy-2-[2-methoxy-4-(4-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-7-sulfonic acid;hydrochloride?
9-hydroxy-2-[2-methoxy-4-(4-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-7-sulfonic acid;hydrochloride has a molecular weight of 496.97 g/mol, XLogP of 5.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-2-[2-methoxy-4-(4-methylphenyl)phenyl]-3H-benzo[e]benzimidazole-7-sulfonic acid;hydrochloride is sourced from PubChem (CID 10278461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).