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

C27H24Cl5N3O2 — CID 88823391

IUPACN-benzyl-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]acetamide chloride
SMILESO=C(C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1)NCc1ccccc1.[Cl-]
InChIInChI=1S/C27H23Cl4N3O2.ClH/c28-21-7-6-20(24(30)12-21)17-36-26(23-9-8-22(29)13-25(23)31)15-33-10-11-34(18-33)16-27(35)32-14-19-4-2-1-3-5-19;/h1-13,18,26H,14-17H2;1H
InChIKeyDRUURGPOCKBOLZ-UHFFFAOYSA-N
MW599.77 g/mol
LogP3.67
Rot. Bonds10

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

N-benzyl-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]acetamide chloride (PubChem CID 88823391) has the molecular formula C27H24Cl5N3O2 and a molecular weight of 599.77 g/mol. Its IUPAC name is N-benzyl-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]acetamide chloride.

Molecular Properties

Compound NameN-benzyl-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]acetamide chloride
PubChem CID88823391
Molecular FormulaC27H24Cl5N3O2
Molecular Weight599.77 g/mol
Exact Mass597.03
IUPAC NameN-benzyl-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]acetamide chloride
SMILESO=C(C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1)NCc1ccccc1.[Cl-]
InChIInChI=1S/C27H23Cl4N3O2.ClH/c28-21-7-6-20(24(30)12-21)17-36-26(23-9-8-22(29)13-25(23)31)15-33-10-11-34(18-33)16-27(35)32-14-19-4-2-1-3-5-19;/h1-13,18,26H,14-17H2;1H
InChIKeyDRUURGPOCKBOLZ-UHFFFAOYSA-N
XLogP3.67
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.77
LogP ≤ 53.67
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-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]acetamide chloride?
The IUPAC name of N-benzyl-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]acetamide chloride (CID 88823391) is N-benzyl-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]acetamide chloride.
What is the SMILES notation for N-benzyl-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]acetamide chloride?
The canonical SMILES for N-benzyl-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]acetamide chloride is O=C(C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1)NCc1ccccc1.[Cl-].
What is the InChIKey of N-benzyl-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]acetamide chloride?
The InChIKey is DRUURGPOCKBOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl4N3O2.ClH/c28-21-7-6-20(24(30)12-21)17-36-26(23-9-8-22(29)13-25(23)31)15-33-10-11-34(18-33)16-27(35)32-14-19-4-2-1-3-5-19;/h1-13,18,26H,14-17H2;1H.
What are the key properties of N-benzyl-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]acetamide chloride?
N-benzyl-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]acetamide chloride has a molecular weight of 599.77 g/mol, XLogP of 3.67, 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-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 88823391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).