bis(1H-benzimidazole);1-phenylpropane-1,1-diol;dihydrochloride

C23H26Cl2N4O2 — CID 174798062

IUPACbis(1H-benzimidazole);1-phenylpropane-1,1-diol;dihydrochloride
SMILESCCC(O)(O)c1ccccc1.Cl.Cl.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/C9H12O2.2C7H6N2.2ClH/c1-2-9(10,11)8-6-4-3-5-7-8;2*1-2-4-7-6(3-1)8-5-9-7;;/h3-7,10-11H,2H2,1H3;2*1-5H,(H,8,9);2*1H
InChIKeyVRMQXJGSGAEZAW-UHFFFAOYSA-N
MW461.39 g/mol
LogP5.20
Rot. Bonds2

About bis(1H-benzimidazole);1-phenylpropane-1,1-diol;dihydrochloride

bis(1H-benzimidazole);1-phenylpropane-1,1-diol;dihydrochloride (PubChem CID 174798062) has the molecular formula C23H26Cl2N4O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is bis(1H-benzimidazole);1-phenylpropane-1,1-diol;dihydrochloride.

Molecular Properties

Compound Namebis(1H-benzimidazole);1-phenylpropane-1,1-diol;dihydrochloride
PubChem CID174798062
Molecular FormulaC23H26Cl2N4O2
Molecular Weight461.39 g/mol
Exact Mass460.14
IUPAC Namebis(1H-benzimidazole);1-phenylpropane-1,1-diol;dihydrochloride
SMILESCCC(O)(O)c1ccccc1.Cl.Cl.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/C9H12O2.2C7H6N2.2ClH/c1-2-9(10,11)8-6-4-3-5-7-8;2*1-2-4-7-6(3-1)8-5-9-7;;/h3-7,10-11H,2H2,1H3;2*1-5H,(H,8,9);2*1H
InChIKeyVRMQXJGSGAEZAW-UHFFFAOYSA-N
XLogP5.20
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.39
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(1H-benzimidazole);1-phenylpropane-1,1-diol;dihydrochloride?
The IUPAC name of bis(1H-benzimidazole);1-phenylpropane-1,1-diol;dihydrochloride (CID 174798062) is bis(1H-benzimidazole);1-phenylpropane-1,1-diol;dihydrochloride.
What is the SMILES notation for bis(1H-benzimidazole);1-phenylpropane-1,1-diol;dihydrochloride?
The canonical SMILES for bis(1H-benzimidazole);1-phenylpropane-1,1-diol;dihydrochloride is CCC(O)(O)c1ccccc1.Cl.Cl.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.
What is the InChIKey of bis(1H-benzimidazole);1-phenylpropane-1,1-diol;dihydrochloride?
The InChIKey is VRMQXJGSGAEZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.2C7H6N2.2ClH/c1-2-9(10,11)8-6-4-3-5-7-8;2*1-2-4-7-6(3-1)8-5-9-7;;/h3-7,10-11H,2H2,1H3;2*1-5H,(H,8,9);2*1H.
What are the key properties of bis(1H-benzimidazole);1-phenylpropane-1,1-diol;dihydrochloride?
bis(1H-benzimidazole);1-phenylpropane-1,1-diol;dihydrochloride has a molecular weight of 461.39 g/mol, XLogP of 5.20, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-benzimidazole);1-phenylpropane-1,1-diol;dihydrochloride is sourced from PubChem (CID 174798062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).