N-[4-(1-methylimidazo[2,1-a]isoquinolin-4-ium-2-yl)phenyl]acetamide

C20H18N3O+ — CID 852363

IUPACN-[4-(1-methylimidazo[2,1-a]isoquinolin-4-ium-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2c[n+]3ccc4ccccc4c3n2C)cc1
InChIInChI=1S/C20H17N3O/c1-14(24)21-17-9-7-16(8-10-17)19-13-23-12-11-15-5-3-4-6-18(15)20(23)22(19)2/h3-13H,1-2H3/p+1
InChIKeyMHIFLYYZXJCWRX-UHFFFAOYSA-O
MW316.38 g/mol
LogP3.54
Rot. Bonds2

About N-[4-(1-methylimidazo[2,1-a]isoquinolin-4-ium-2-yl)phenyl]acetamide

N-[4-(1-methylimidazo[2,1-a]isoquinolin-4-ium-2-yl)phenyl]acetamide (PubChem CID 852363) has the molecular formula C20H18N3O+ and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[4-(1-methylimidazo[2,1-a]isoquinolin-4-ium-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(1-methylimidazo[2,1-a]isoquinolin-4-ium-2-yl)phenyl]acetamide
PubChem CID852363
Molecular FormulaC20H18N3O+
Molecular Weight316.38 g/mol
Exact Mass316.14
IUPAC NameN-[4-(1-methylimidazo[2,1-a]isoquinolin-4-ium-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2c[n+]3ccc4ccccc4c3n2C)cc1
InChIInChI=1S/C20H17N3O/c1-14(24)21-17-9-7-16(8-10-17)19-13-23-12-11-15-5-3-4-6-18(15)20(23)22(19)2/h3-13H,1-2H3/p+1
InChIKeyMHIFLYYZXJCWRX-UHFFFAOYSA-O
XLogP3.54
TPSA38.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methylimidazo[2,1-a]isoquinolin-4-ium-2-yl)phenyl]acetamide?
The IUPAC name of N-[4-(1-methylimidazo[2,1-a]isoquinolin-4-ium-2-yl)phenyl]acetamide (CID 852363) is N-[4-(1-methylimidazo[2,1-a]isoquinolin-4-ium-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(1-methylimidazo[2,1-a]isoquinolin-4-ium-2-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(1-methylimidazo[2,1-a]isoquinolin-4-ium-2-yl)phenyl]acetamide is CC(=O)Nc1ccc(-c2c[n+]3ccc4ccccc4c3n2C)cc1.
What is the InChIKey of N-[4-(1-methylimidazo[2,1-a]isoquinolin-4-ium-2-yl)phenyl]acetamide?
The InChIKey is MHIFLYYZXJCWRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17N3O/c1-14(24)21-17-9-7-16(8-10-17)19-13-23-12-11-15-5-3-4-6-18(15)20(23)22(19)2/h3-13H,1-2H3/p+1.
What are the key properties of N-[4-(1-methylimidazo[2,1-a]isoquinolin-4-ium-2-yl)phenyl]acetamide?
N-[4-(1-methylimidazo[2,1-a]isoquinolin-4-ium-2-yl)phenyl]acetamide has a molecular weight of 316.38 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methylimidazo[2,1-a]isoquinolin-4-ium-2-yl)phenyl]acetamide is sourced from PubChem (CID 852363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).