2,6-bis[[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]methyl]pyridine;dihydrochloride

C25H27Cl2N5O2 — CID 70695580

IUPAC2,6-bis[[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]methyl]pyridine;dihydrochloride
SMILESCl.Cl.c1cc(COc2ccc(C3=NCCN3)cc2)nc(COc2ccc(C3=NCCN3)cc2)c1
InChIInChI=1S/C25H25N5O2.2ClH/c1-2-20(16-31-22-8-4-18(5-9-22)24-26-12-13-27-24)30-21(3-1)17-32-23-10-6-19(7-11-23)25-28-14-15-29-25;;/h1-11H,12-17H2,(H,26,27)(H,28,29);2*1H
InChIKeyPGWHVRUBSAXNJU-UHFFFAOYSA-N
MW500.43 g/mol
LogP3.78
Rot. Bonds8

About 2,6-bis[[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]methyl]pyridine;dihydrochloride

2,6-bis[[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]methyl]pyridine;dihydrochloride (PubChem CID 70695580) has the molecular formula C25H27Cl2N5O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is 2,6-bis[[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]methyl]pyridine;dihydrochloride.

Molecular Properties

Compound Name2,6-bis[[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]methyl]pyridine;dihydrochloride
PubChem CID70695580
Molecular FormulaC25H27Cl2N5O2
Molecular Weight500.43 g/mol
Exact Mass499.15
IUPAC Name2,6-bis[[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]methyl]pyridine;dihydrochloride
SMILESCl.Cl.c1cc(COc2ccc(C3=NCCN3)cc2)nc(COc2ccc(C3=NCCN3)cc2)c1
InChIInChI=1S/C25H25N5O2.2ClH/c1-2-20(16-31-22-8-4-18(5-9-22)24-26-12-13-27-24)30-21(3-1)17-32-23-10-6-19(7-11-23)25-28-14-15-29-25;;/h1-11H,12-17H2,(H,26,27)(H,28,29);2*1H
InChIKeyPGWHVRUBSAXNJU-UHFFFAOYSA-N
XLogP3.78
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]methyl]pyridine;dihydrochloride?
The IUPAC name of 2,6-bis[[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]methyl]pyridine;dihydrochloride (CID 70695580) is 2,6-bis[[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]methyl]pyridine;dihydrochloride.
What is the SMILES notation for 2,6-bis[[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]methyl]pyridine;dihydrochloride?
The canonical SMILES for 2,6-bis[[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]methyl]pyridine;dihydrochloride is Cl.Cl.c1cc(COc2ccc(C3=NCCN3)cc2)nc(COc2ccc(C3=NCCN3)cc2)c1.
What is the InChIKey of 2,6-bis[[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]methyl]pyridine;dihydrochloride?
The InChIKey is PGWHVRUBSAXNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2.2ClH/c1-2-20(16-31-22-8-4-18(5-9-22)24-26-12-13-27-24)30-21(3-1)17-32-23-10-6-19(7-11-23)25-28-14-15-29-25;;/h1-11H,12-17H2,(H,26,27)(H,28,29);2*1H.
What are the key properties of 2,6-bis[[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]methyl]pyridine;dihydrochloride?
2,6-bis[[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]methyl]pyridine;dihydrochloride has a molecular weight of 500.43 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]methyl]pyridine;dihydrochloride is sourced from PubChem (CID 70695580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).