2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylic acid

C29H25N2O2S+ — CID 50942169

IUPAC2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)C2c3ccccc3CC[N+]2=C(c2cccs2)N1Cc1ccccc1
InChIInChI=1S/C29H24N2O2S/c32-28(33)29(23-13-5-2-6-14-23)26-24-15-8-7-12-22(24)17-18-30(26)27(25-16-9-19-34-25)31(29)20-21-10-3-1-4-11-21/h1-16,19,26H,17-18,20H2/p+1
InChIKeyDQWBZNWBVJIQRW-UHFFFAOYSA-O
MW465.60 g/mol
LogP5.30
Rot. Bonds5

About 2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylic acid

2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylic acid (PubChem CID 50942169) has the molecular formula C29H25N2O2S+ and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylic acid
PubChem CID50942169
Molecular FormulaC29H25N2O2S+
Molecular Weight465.60 g/mol
Exact Mass465.16
IUPAC Name2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)C2c3ccccc3CC[N+]2=C(c2cccs2)N1Cc1ccccc1
InChIInChI=1S/C29H24N2O2S/c32-28(33)29(23-13-5-2-6-14-23)26-24-15-8-7-12-22(24)17-18-30(26)27(25-16-9-19-34-25)31(29)20-21-10-3-1-4-11-21/h1-16,19,26H,17-18,20H2/p+1
InChIKeyDQWBZNWBVJIQRW-UHFFFAOYSA-O
XLogP5.30
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.30
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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Related Compounds

2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylate
CID 50942168
(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylate
CID 50941890
(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylic acid
CID 50941891
1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylic acid
CID 50941989
1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 56599814

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylic acid?
The IUPAC name of 2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylic acid (CID 50942169) is 2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylic acid?
The canonical SMILES for 2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylic acid is O=C(O)C1(c2ccccc2)C2c3ccccc3CC[N+]2=C(c2cccs2)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylic acid?
The InChIKey is DQWBZNWBVJIQRW-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H24N2O2S/c32-28(33)29(23-13-5-2-6-14-23)26-24-15-8-7-12-22(24)17-18-30(26)27(25-16-9-19-34-25)31(29)20-21-10-3-1-4-11-21/h1-16,19,26H,17-18,20H2/p+1.
What are the key properties of 2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylic acid?
2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylic acid has a molecular weight of 465.60 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylic acid is sourced from PubChem (CID 50942169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).