1-[3-(4-benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate

C27H30N4O — CID 1385580

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IUPAC1-[3-(4-benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate
SMILES[O-]c1nc2ccccc2n1CCC[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)
InChIKeyBAINIUMDFURPJM-UHFFFAOYSA-N
MW426.56 g/mol
LogP2.49
Rot. Bonds7

About 1-[3-(4-benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate

1-[3-(4-benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate (PubChem CID 1385580) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[3-(4-benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate.

Molecular Properties

Compound Name1-[3-(4-benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate
PubChem CID1385580
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name1-[3-(4-benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate
SMILES[O-]c1nc2ccccc2n1CCC[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)
InChIKeyBAINIUMDFURPJM-UHFFFAOYSA-N
XLogP2.49
TPSA48.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate?
The IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate (CID 1385580) is 1-[3-(4-benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate.
What is the SMILES notation for 1-[3-(4-benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate?
The canonical SMILES for 1-[3-(4-benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate is [O-]c1nc2ccccc2n1CCC[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[3-(4-benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate?
The InChIKey is BAINIUMDFURPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32).
What are the key properties of 1-[3-(4-benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate?
1-[3-(4-benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate has a molecular weight of 426.56 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate is sourced from PubChem (CID 1385580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).