N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride

C27H25Cl4N3O2 — CID 88824482

IUPACN-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride
SMILESO=C(C[n+]1ccn(CC(OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)c1)NCc1ccccc1.[Cl-]
InChIInChI=1S/C27H24Cl3N3O2.ClH/c28-22-8-6-21(7-9-22)18-35-26(24-11-10-23(29)14-25(24)30)16-32-12-13-33(19-32)17-27(34)31-15-20-4-2-1-3-5-20;/h1-14,19,26H,15-18H2;1H
InChIKeyORNQKXMKFBXFEH-UHFFFAOYSA-N
MW565.33 g/mol
LogP3.01
Rot. Bonds10

About N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride

N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride (PubChem CID 88824482) has the molecular formula C27H25Cl4N3O2 and a molecular weight of 565.33 g/mol. Its IUPAC name is N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride.

Molecular Properties

Compound NameN-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride
PubChem CID88824482
Molecular FormulaC27H25Cl4N3O2
Molecular Weight565.33 g/mol
Exact Mass563.07
IUPAC NameN-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride
SMILESO=C(C[n+]1ccn(CC(OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)c1)NCc1ccccc1.[Cl-]
InChIInChI=1S/C27H24Cl3N3O2.ClH/c28-22-8-6-21(7-9-22)18-35-26(24-11-10-23(29)14-25(24)30)16-32-12-13-33(19-32)17-27(34)31-15-20-4-2-1-3-5-20;/h1-14,19,26H,15-18H2;1H
InChIKeyORNQKXMKFBXFEH-UHFFFAOYSA-N
XLogP3.01
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride?
The IUPAC name of N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride (CID 88824482) is N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride.
What is the SMILES notation for N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride?
The canonical SMILES for N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride is O=C(C[n+]1ccn(CC(OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)c1)NCc1ccccc1.[Cl-].
What is the InChIKey of N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride?
The InChIKey is ORNQKXMKFBXFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl3N3O2.ClH/c28-22-8-6-21(7-9-22)18-35-26(24-11-10-23(29)14-25(24)30)16-32-12-13-33(19-32)17-27(34)31-15-20-4-2-1-3-5-20;/h1-14,19,26H,15-18H2;1H.
What are the key properties of N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride?
N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride has a molecular weight of 565.33 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 88824482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).