7-[bis(2-chlorophenyl)methyl]-2-(1,5-dihydroimidazol-3-ium-2-yl)-7-azabicyclo[2.2.1]heptan-2-ol

C22H22Cl2N3O+ — CID 163751964

IUPAC7-[bis(2-chlorophenyl)methyl]-2-(1,5-dihydroimidazol-3-ium-2-yl)-7-azabicyclo[2.2.1]heptan-2-ol
SMILESOC1(C2=[N+]=CCN2)CC2CCC1N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C22H21Cl2N3O/c23-17-7-3-1-5-15(17)20(16-6-2-4-8-18(16)24)27-14-9-10-19(27)22(28,13-14)21-25-11-12-26-21/h1-8,11,14,19-20,28H,9-10,12-13H2/p+1
InChIKeyDZEXAMMALBCRKW-UHFFFAOYSA-O
MW415.34 g/mol
LogP3.19
Rot. Bonds4

About 7-[bis(2-chlorophenyl)methyl]-2-(1,5-dihydroimidazol-3-ium-2-yl)-7-azabicyclo[2.2.1]heptan-2-ol

7-[bis(2-chlorophenyl)methyl]-2-(1,5-dihydroimidazol-3-ium-2-yl)-7-azabicyclo[2.2.1]heptan-2-ol (PubChem CID 163751964) has the molecular formula C22H22Cl2N3O+ and a molecular weight of 415.34 g/mol. Its IUPAC name is 7-[bis(2-chlorophenyl)methyl]-2-(1,5-dihydroimidazol-3-ium-2-yl)-7-azabicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name7-[bis(2-chlorophenyl)methyl]-2-(1,5-dihydroimidazol-3-ium-2-yl)-7-azabicyclo[2.2.1]heptan-2-ol
PubChem CID163751964
Molecular FormulaC22H22Cl2N3O+
Molecular Weight415.34 g/mol
Exact Mass414.11
IUPAC Name7-[bis(2-chlorophenyl)methyl]-2-(1,5-dihydroimidazol-3-ium-2-yl)-7-azabicyclo[2.2.1]heptan-2-ol
SMILESOC1(C2=[N+]=CCN2)CC2CCC1N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C22H21Cl2N3O/c23-17-7-3-1-5-15(17)20(16-6-2-4-8-18(16)24)27-14-9-10-19(27)22(28,13-14)21-25-11-12-26-21/h1-8,11,14,19-20,28H,9-10,12-13H2/p+1
InChIKeyDZEXAMMALBCRKW-UHFFFAOYSA-O
XLogP3.19
TPSA49.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[bis(2-chlorophenyl)methyl]-2-(1,5-dihydroimidazol-3-ium-2-yl)-7-azabicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 7-[bis(2-chlorophenyl)methyl]-2-(1,5-dihydroimidazol-3-ium-2-yl)-7-azabicyclo[2.2.1]heptan-2-ol (CID 163751964) is 7-[bis(2-chlorophenyl)methyl]-2-(1,5-dihydroimidazol-3-ium-2-yl)-7-azabicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 7-[bis(2-chlorophenyl)methyl]-2-(1,5-dihydroimidazol-3-ium-2-yl)-7-azabicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 7-[bis(2-chlorophenyl)methyl]-2-(1,5-dihydroimidazol-3-ium-2-yl)-7-azabicyclo[2.2.1]heptan-2-ol is OC1(C2=[N+]=CCN2)CC2CCC1N2C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of 7-[bis(2-chlorophenyl)methyl]-2-(1,5-dihydroimidazol-3-ium-2-yl)-7-azabicyclo[2.2.1]heptan-2-ol?
The InChIKey is DZEXAMMALBCRKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21Cl2N3O/c23-17-7-3-1-5-15(17)20(16-6-2-4-8-18(16)24)27-14-9-10-19(27)22(28,13-14)21-25-11-12-26-21/h1-8,11,14,19-20,28H,9-10,12-13H2/p+1.
What are the key properties of 7-[bis(2-chlorophenyl)methyl]-2-(1,5-dihydroimidazol-3-ium-2-yl)-7-azabicyclo[2.2.1]heptan-2-ol?
7-[bis(2-chlorophenyl)methyl]-2-(1,5-dihydroimidazol-3-ium-2-yl)-7-azabicyclo[2.2.1]heptan-2-ol has a molecular weight of 415.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bis(2-chlorophenyl)methyl]-2-(1,5-dihydroimidazol-3-ium-2-yl)-7-azabicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 163751964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).