methyl (E)-3-anilino-3-[1,3-bis[(4-methylphenyl)methyl]benzimidazol-3-ium-2-yl]-2-methylprop-2-enoate

C34H34N3O2+ — CID 44552548

IUPACmethyl (E)-3-anilino-3-[1,3-bis[(4-methylphenyl)methyl]benzimidazol-3-ium-2-yl]-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C(/Nc1ccccc1)c1n(Cc2ccc(C)cc2)c2ccccc2[n+]1Cc1ccc(C)cc1
InChIInChI=1S/C34H33N3O2/c1-24-14-18-27(19-15-24)22-36-30-12-8-9-13-31(30)37(23-28-20-16-25(2)17-21-28)33(36)32(26(3)34(38)39-4)35-29-10-6-5-7-11-29/h5-21H,22-23H2,1-4H3/p+1
InChIKeyHHLCZAOKRFLVAQ-UHFFFAOYSA-O
MW516.67 g/mol
LogP6.66
Rot. Bonds8

About methyl (E)-3-anilino-3-[1,3-bis[(4-methylphenyl)methyl]benzimidazol-3-ium-2-yl]-2-methylprop-2-enoate

methyl (E)-3-anilino-3-[1,3-bis[(4-methylphenyl)methyl]benzimidazol-3-ium-2-yl]-2-methylprop-2-enoate (PubChem CID 44552548) has the molecular formula C34H34N3O2+ and a molecular weight of 516.67 g/mol. Its IUPAC name is methyl (E)-3-anilino-3-[1,3-bis[(4-methylphenyl)methyl]benzimidazol-3-ium-2-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-anilino-3-[1,3-bis[(4-methylphenyl)methyl]benzimidazol-3-ium-2-yl]-2-methylprop-2-enoate
PubChem CID44552548
Molecular FormulaC34H34N3O2+
Molecular Weight516.67 g/mol
Exact Mass516.26
IUPAC Namemethyl (E)-3-anilino-3-[1,3-bis[(4-methylphenyl)methyl]benzimidazol-3-ium-2-yl]-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C(/Nc1ccccc1)c1n(Cc2ccc(C)cc2)c2ccccc2[n+]1Cc1ccc(C)cc1
InChIInChI=1S/C34H33N3O2/c1-24-14-18-27(19-15-24)22-36-30-12-8-9-13-31(30)37(23-28-20-16-25(2)17-21-28)33(36)32(26(3)34(38)39-4)35-29-10-6-5-7-11-29/h5-21H,22-23H2,1-4H3/p+1
InChIKeyHHLCZAOKRFLVAQ-UHFFFAOYSA-O
XLogP6.66
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-anilino-3-[1,3-bis[(4-methylphenyl)methyl]benzimidazol-3-ium-2-yl]-2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-anilino-3-(1,3-diethylbenzimidazol-3-ium-2-yl)-2-methylprop-2-enoate bromide
CID 44552541
methyl 2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetate bromide
CID 44655639
2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone
CID 4002263
1,3-dibenzyl-2-(4-methoxyphenyl)benzimidazol-3-ium
CID 3113694
10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
CID 44655384
2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]acetic acid bromide
CID 44657775
1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanone
CID 11715904
4-[[6,7-dimethoxy-1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-phenylbenzamide
CID 50793351
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4172537
ethyl (E)-3-anilino-2-chlorobut-2-enoate
CID 11345456
3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 83969302
N-phenylacetamide;toluene
CID 175205531

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-anilino-3-[1,3-bis[(4-methylphenyl)methyl]benzimidazol-3-ium-2-yl]-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-anilino-3-[1,3-bis[(4-methylphenyl)methyl]benzimidazol-3-ium-2-yl]-2-methylprop-2-enoate (CID 44552548) is methyl (E)-3-anilino-3-[1,3-bis[(4-methylphenyl)methyl]benzimidazol-3-ium-2-yl]-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-anilino-3-[1,3-bis[(4-methylphenyl)methyl]benzimidazol-3-ium-2-yl]-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-anilino-3-[1,3-bis[(4-methylphenyl)methyl]benzimidazol-3-ium-2-yl]-2-methylprop-2-enoate is COC(=O)/C(C)=C(/Nc1ccccc1)c1n(Cc2ccc(C)cc2)c2ccccc2[n+]1Cc1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-anilino-3-[1,3-bis[(4-methylphenyl)methyl]benzimidazol-3-ium-2-yl]-2-methylprop-2-enoate?
The InChIKey is HHLCZAOKRFLVAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H33N3O2/c1-24-14-18-27(19-15-24)22-36-30-12-8-9-13-31(30)37(23-28-20-16-25(2)17-21-28)33(36)32(26(3)34(38)39-4)35-29-10-6-5-7-11-29/h5-21H,22-23H2,1-4H3/p+1.
What are the key properties of methyl (E)-3-anilino-3-[1,3-bis[(4-methylphenyl)methyl]benzimidazol-3-ium-2-yl]-2-methylprop-2-enoate?
methyl (E)-3-anilino-3-[1,3-bis[(4-methylphenyl)methyl]benzimidazol-3-ium-2-yl]-2-methylprop-2-enoate has a molecular weight of 516.67 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-anilino-3-[1,3-bis[(4-methylphenyl)methyl]benzimidazol-3-ium-2-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 44552548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).