N-[(2-chloro-6-methylphenyl)methyl]-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-3-ium-1-yl]propanamide

C29H28Cl4N3O2+ — CID 54515820

IUPACN-[(2-chloro-6-methylphenyl)methyl]-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-3-ium-1-yl]propanamide
SMILESCc1cccc(Cl)c1CNC(=O)C(C)n1cc[n+](CC(OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C29H27Cl4N3O2/c1-19-4-3-5-26(32)25(19)15-34-29(37)20(2)36-13-12-35(18-36)16-28(24-11-10-23(31)14-27(24)33)38-17-21-6-8-22(30)9-7-21/h3-14,18,20,28H,15-17H2,1-2H3/p+1
InChIKeyYMIGSALIGNICQW-UHFFFAOYSA-O
MW592.37 g/mol
LogP7.53
Rot. Bonds10

About N-[(2-chloro-6-methylphenyl)methyl]-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-3-ium-1-yl]propanamide

N-[(2-chloro-6-methylphenyl)methyl]-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-3-ium-1-yl]propanamide (PubChem CID 54515820) has the molecular formula C29H28Cl4N3O2+ and a molecular weight of 592.37 g/mol. Its IUPAC name is N-[(2-chloro-6-methylphenyl)methyl]-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-3-ium-1-yl]propanamide.

Molecular Properties

Compound NameN-[(2-chloro-6-methylphenyl)methyl]-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-3-ium-1-yl]propanamide
PubChem CID54515820
Molecular FormulaC29H28Cl4N3O2+
Molecular Weight592.37 g/mol
Exact Mass590.09
IUPAC NameN-[(2-chloro-6-methylphenyl)methyl]-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-3-ium-1-yl]propanamide
SMILESCc1cccc(Cl)c1CNC(=O)C(C)n1cc[n+](CC(OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C29H27Cl4N3O2/c1-19-4-3-5-26(32)25(19)15-34-29(37)20(2)36-13-12-35(18-36)16-28(24-11-10-23(31)14-27(24)33)38-17-21-6-8-22(30)9-7-21/h3-14,18,20,28H,15-17H2,1-2H3/p+1
InChIKeyYMIGSALIGNICQW-UHFFFAOYSA-O
XLogP7.53
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.37
LogP ≤ 57.53
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-[(2-chloro-6-methylphenyl)methyl]-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-3-ium-1-yl]propanamide?
The IUPAC name of N-[(2-chloro-6-methylphenyl)methyl]-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-3-ium-1-yl]propanamide (CID 54515820) is N-[(2-chloro-6-methylphenyl)methyl]-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-3-ium-1-yl]propanamide.
What is the SMILES notation for N-[(2-chloro-6-methylphenyl)methyl]-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-3-ium-1-yl]propanamide?
The canonical SMILES for N-[(2-chloro-6-methylphenyl)methyl]-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-3-ium-1-yl]propanamide is Cc1cccc(Cl)c1CNC(=O)C(C)n1cc[n+](CC(OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of N-[(2-chloro-6-methylphenyl)methyl]-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-3-ium-1-yl]propanamide?
The InChIKey is YMIGSALIGNICQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H27Cl4N3O2/c1-19-4-3-5-26(32)25(19)15-34-29(37)20(2)36-13-12-35(18-36)16-28(24-11-10-23(31)14-27(24)33)38-17-21-6-8-22(30)9-7-21/h3-14,18,20,28H,15-17H2,1-2H3/p+1.
What are the key properties of N-[(2-chloro-6-methylphenyl)methyl]-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-3-ium-1-yl]propanamide?
N-[(2-chloro-6-methylphenyl)methyl]-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-3-ium-1-yl]propanamide has a molecular weight of 592.37 g/mol, XLogP of 7.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methylphenyl)methyl]-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-3-ium-1-yl]propanamide is sourced from PubChem (CID 54515820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).