1,3-bis[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]benzimidazol-2-one

C35H50N6O3+4 — CID 4559763

IUPAC1,3-bis[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]benzimidazol-2-one
SMILESO=c1n(CC(O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)c2ccccc2n1CC(O)C[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C35H46N6O3/c42-31(25-38-19-15-36(16-20-38)23-29-9-3-1-4-10-29)27-40-33-13-7-8-14-34(33)41(35(40)44)28-32(43)26-39-21-17-37(18-22-39)24-30-11-5-2-6-12-30/h1-14,31-32,42-43H,15-28H2/p+4
InChIKeyLIQWPQFTKPEFJH-UHFFFAOYSA-R
MW602.82 g/mol
LogP-3.51
Rot. Bonds12

About 1,3-bis[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]benzimidazol-2-one

1,3-bis[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]benzimidazol-2-one (PubChem CID 4559763) has the molecular formula C35H50N6O3+4 and a molecular weight of 602.82 g/mol. Its IUPAC name is 1,3-bis[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-bis[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]benzimidazol-2-one
PubChem CID4559763
Molecular FormulaC35H50N6O3+4
Molecular Weight602.82 g/mol
Exact Mass602.39
IUPAC Name1,3-bis[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]benzimidazol-2-one
SMILESO=c1n(CC(O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)c2ccccc2n1CC(O)C[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C35H46N6O3/c42-31(25-38-19-15-36(16-20-38)23-29-9-3-1-4-10-29)27-40-33-13-7-8-14-34(33)41(35(40)44)28-32(43)26-39-21-17-37(18-22-39)24-30-11-5-2-6-12-30/h1-14,31-32,42-43H,15-28H2/p+4
InChIKeyLIQWPQFTKPEFJH-UHFFFAOYSA-R
XLogP-3.51
TPSA85.15 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 5-3.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 1,3-bis[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]benzimidazol-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]benzimidazol-2-one?
The IUPAC name of 1,3-bis[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]benzimidazol-2-one (CID 4559763) is 1,3-bis[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-bis[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]benzimidazol-2-one?
The canonical SMILES for 1,3-bis[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]benzimidazol-2-one is O=c1n(CC(O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)c2ccccc2n1CC(O)C[NH+]1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 1,3-bis[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]benzimidazol-2-one?
The InChIKey is LIQWPQFTKPEFJH-UHFFFAOYSA-R. The full InChI is InChI=1S/C35H46N6O3/c42-31(25-38-19-15-36(16-20-38)23-29-9-3-1-4-10-29)27-40-33-13-7-8-14-34(33)41(35(40)44)28-32(43)26-39-21-17-37(18-22-39)24-30-11-5-2-6-12-30/h1-14,31-32,42-43H,15-28H2/p+4.
What are the key properties of 1,3-bis[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]benzimidazol-2-one?
1,3-bis[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]benzimidazol-2-one has a molecular weight of 602.82 g/mol, XLogP of -3.51, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]benzimidazol-2-one is sourced from PubChem (CID 4559763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).