1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium

C23H19N4+ — CID 139739515

IUPAC1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium
SMILES[N-]=[N+]=Nc1cccc(Cc2c3ccccc3cc[n+]2Cc2ccccc2)c1
InChIInChI=1S/C23H19N4/c24-26-25-21-11-6-9-19(15-21)16-23-22-12-5-4-10-20(22)13-14-27(23)17-18-7-2-1-3-8-18/h1-15H,16-17H2/q+1
InChIKeyJNXBULFOLOKKJX-UHFFFAOYSA-N
MW351.43 g/mol
LogP5.71
Rot. Bonds5

About 1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium

1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium (PubChem CID 139739515) has the molecular formula C23H19N4+ and a molecular weight of 351.43 g/mol. Its IUPAC name is 1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium.

Molecular Properties

Compound Name1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium
PubChem CID139739515
Molecular FormulaC23H19N4+
Molecular Weight351.43 g/mol
Exact Mass351.16
IUPAC Name1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium
SMILES[N-]=[N+]=Nc1cccc(Cc2c3ccccc3cc[n+]2Cc2ccccc2)c1
InChIInChI=1S/C23H19N4/c24-26-25-21-11-6-9-19(15-21)16-23-22-12-5-4-10-20(22)13-14-27(23)17-18-7-2-1-3-8-18/h1-15H,16-17H2/q+1
InChIKeyJNXBULFOLOKKJX-UHFFFAOYSA-N
XLogP5.71
TPSA52.64 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.43
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740284
2-[1-(3-azidophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139738916
(3-azidophenyl)methanamine
CID 21438660
2-benzyl-1-decylisoquinolin-2-ium
CID 139739865
1-azido-3-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 164883914
2-(3-azidophenyl)-1-phenylethanone;methane
CID 167655289
2-benzyl-1-(chloromethyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740404
2-(3-azidophenyl)acetamide
CID 12836490
2-benzyl-1-(3-chlorophenoxy)isoquinolin-2-ium
CID 139740001
2-benzyl-1-tetracen-5-ylisoquinolin-2-ium
CID 139739589
2-(2-benzylisoquinolin-2-ium-1-yl)acetonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739054
2-(3-azidophenyl)-1-benzylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139741524

Frequently Asked Questions

What is the IUPAC name of 1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium?
The IUPAC name of 1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium (CID 139739515) is 1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium.
What is the SMILES notation for 1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium?
The canonical SMILES for 1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium is [N-]=[N+]=Nc1cccc(Cc2c3ccccc3cc[n+]2Cc2ccccc2)c1.
What is the InChIKey of 1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium?
The InChIKey is JNXBULFOLOKKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N4/c24-26-25-21-11-6-9-19(15-21)16-23-22-12-5-4-10-20(22)13-14-27(23)17-18-7-2-1-3-8-18/h1-15H,16-17H2/q+1.
What are the key properties of 1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium?
1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium has a molecular weight of 351.43 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium is sourced from PubChem (CID 139739515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).