1-[3-(4-benzylpiperazine-1,4-diium-1-yl)propyl]benzimidazole dichloride

C21H28Cl2N4 — CID 110173194

IUPAC1-[3-(4-benzylpiperazine-1,4-diium-1-yl)propyl]benzimidazole dichloride
SMILES[Cl-].[Cl-].c1ccc(C[NH+]2CC[NH+](CCCn3cnc4ccccc43)CC2)cc1
InChIInChI=1S/C21H26N4.2ClH/c1-2-7-19(8-3-1)17-24-15-13-23(14-16-24)11-6-12-25-18-22-20-9-4-5-10-21(20)25;;/h1-5,7-10,18H,6,11-17H2;2*1H
InChIKeyMXERDJIKQFFOMP-UHFFFAOYSA-N
MW407.39 g/mol
LogP-5.58
Rot. Bonds6

About 1-[3-(4-benzylpiperazine-1,4-diium-1-yl)propyl]benzimidazole dichloride

1-[3-(4-benzylpiperazine-1,4-diium-1-yl)propyl]benzimidazole dichloride (PubChem CID 110173194) has the molecular formula C21H28Cl2N4 and a molecular weight of 407.39 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazine-1,4-diium-1-yl)propyl]benzimidazole dichloride.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazine-1,4-diium-1-yl)propyl]benzimidazole dichloride
PubChem CID110173194
Molecular FormulaC21H28Cl2N4
Molecular Weight407.39 g/mol
Exact Mass406.17
IUPAC Name1-[3-(4-benzylpiperazine-1,4-diium-1-yl)propyl]benzimidazole dichloride
SMILES[Cl-].[Cl-].c1ccc(C[NH+]2CC[NH+](CCCn3cnc4ccccc43)CC2)cc1
InChIInChI=1S/C21H26N4.2ClH/c1-2-7-19(8-3-1)17-24-15-13-23(14-16-24)11-6-12-25-18-22-20-9-4-5-10-21(20)25;;/h1-5,7-10,18H,6,11-17H2;2*1H
InChIKeyMXERDJIKQFFOMP-UHFFFAOYSA-N
XLogP-5.58
TPSA26.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 5-5.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazine-1,4-diium-1-yl)propyl]benzimidazole dichloride?
The IUPAC name of 1-[3-(4-benzylpiperazine-1,4-diium-1-yl)propyl]benzimidazole dichloride (CID 110173194) is 1-[3-(4-benzylpiperazine-1,4-diium-1-yl)propyl]benzimidazole dichloride.
What is the SMILES notation for 1-[3-(4-benzylpiperazine-1,4-diium-1-yl)propyl]benzimidazole dichloride?
The canonical SMILES for 1-[3-(4-benzylpiperazine-1,4-diium-1-yl)propyl]benzimidazole dichloride is [Cl-].[Cl-].c1ccc(C[NH+]2CC[NH+](CCCn3cnc4ccccc43)CC2)cc1.
What is the InChIKey of 1-[3-(4-benzylpiperazine-1,4-diium-1-yl)propyl]benzimidazole dichloride?
The InChIKey is MXERDJIKQFFOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4.2ClH/c1-2-7-19(8-3-1)17-24-15-13-23(14-16-24)11-6-12-25-18-22-20-9-4-5-10-21(20)25;;/h1-5,7-10,18H,6,11-17H2;2*1H.
What are the key properties of 1-[3-(4-benzylpiperazine-1,4-diium-1-yl)propyl]benzimidazole dichloride?
1-[3-(4-benzylpiperazine-1,4-diium-1-yl)propyl]benzimidazole dichloride has a molecular weight of 407.39 g/mol, XLogP of -5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperazine-1,4-diium-1-yl)propyl]benzimidazole dichloride is sourced from PubChem (CID 110173194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).