2-(benzotriazol-1-ylmethyl)isoquinolin-2-ium

C16H13N4+ — CID 3715248

IUPAC2-(benzotriazol-1-ylmethyl)isoquinolin-2-ium
SMILESc1ccc2c[n+](Cn3nnc4ccccc43)ccc2c1
InChIInChI=1S/C16H13N4/c1-2-6-14-11-19(10-9-13(14)5-1)12-20-16-8-4-3-7-15(16)17-18-20/h1-11H,12H2/q+1
InChIKeyIVPVXPCXTUVVID-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.38
Rot. Bonds2

About 2-(benzotriazol-1-ylmethyl)isoquinolin-2-ium

2-(benzotriazol-1-ylmethyl)isoquinolin-2-ium (PubChem CID 3715248) has the molecular formula C16H13N4+ and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-(benzotriazol-1-ylmethyl)isoquinolin-2-ium.

Molecular Properties

Compound Name2-(benzotriazol-1-ylmethyl)isoquinolin-2-ium
PubChem CID3715248
Molecular FormulaC16H13N4+
Molecular Weight261.31 g/mol
Exact Mass261.11
IUPAC Name2-(benzotriazol-1-ylmethyl)isoquinolin-2-ium
SMILESc1ccc2c[n+](Cn3nnc4ccccc43)ccc2c1
InChIInChI=1S/C16H13N4/c1-2-6-14-11-19(10-9-13(14)5-1)12-20-16-8-4-3-7-15(16)17-18-20/h1-11H,12H2/q+1
InChIKeyIVPVXPCXTUVVID-UHFFFAOYSA-N
XLogP2.38
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(benzotriazol-1-ylmethyl)pyridin-1-ium-3-yl]acetohydrazide
CID 153396446
1-(benzotriazol-1-ylmethyl)pyridin-1-ium-2-amine
CID 3711305
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
1-(cyclopenta-2,4-dien-1-ylmethyl)benzotriazole
CID 24884001
2-(benzotriazol-1-yl)acetonitrile
CID 139073743
1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole
CID 3765882
1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole
CID 5080622
2-N,6-N-bis(benzotriazol-1-ylmethyl)pyridine-2,6-diamine
CID 1240078
silver 1-octylbenzotriazole
CID 19818350
3-(benzotriazol-1-yl)propan-1-amine
CID 4220188
1-(3-chloropropyl)benzotriazole
CID 5243938
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-ylmethyl)isoquinolin-2-ium?
The IUPAC name of 2-(benzotriazol-1-ylmethyl)isoquinolin-2-ium (CID 3715248) is 2-(benzotriazol-1-ylmethyl)isoquinolin-2-ium.
What is the SMILES notation for 2-(benzotriazol-1-ylmethyl)isoquinolin-2-ium?
The canonical SMILES for 2-(benzotriazol-1-ylmethyl)isoquinolin-2-ium is c1ccc2c[n+](Cn3nnc4ccccc43)ccc2c1.
What is the InChIKey of 2-(benzotriazol-1-ylmethyl)isoquinolin-2-ium?
The InChIKey is IVPVXPCXTUVVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N4/c1-2-6-14-11-19(10-9-13(14)5-1)12-20-16-8-4-3-7-15(16)17-18-20/h1-11H,12H2/q+1.
What are the key properties of 2-(benzotriazol-1-ylmethyl)isoquinolin-2-ium?
2-(benzotriazol-1-ylmethyl)isoquinolin-2-ium has a molecular weight of 261.31 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-ylmethyl)isoquinolin-2-ium is sourced from PubChem (CID 3715248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).