5-(2-chlorophenyl)-7-methyl-6-(2H-tetrazol-5-yl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

C18H13ClN5O2+ — CID 134913752

IUPAC5-(2-chlorophenyl)-7-methyl-6-(2H-tetrazol-5-yl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCc1cc2cc3c(cc2c(-c2ccccc2Cl)[n+]1-c1nn[nH]n1)OCO3
InChIInChI=1S/C18H13ClN5O2/c1-10-6-11-7-15-16(26-9-25-15)8-13(11)17(12-4-2-3-5-14(12)19)24(10)18-20-22-23-21-18/h2-8H,9H2,1H3,(H,20,21,22,23)/q+1
InChIKeyONCIJZFALXXTPK-UHFFFAOYSA-N
MW366.79 g/mol
LogP2.99
Rot. Bonds2

About 5-(2-chlorophenyl)-7-methyl-6-(2H-tetrazol-5-yl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

5-(2-chlorophenyl)-7-methyl-6-(2H-tetrazol-5-yl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (PubChem CID 134913752) has the molecular formula C18H13ClN5O2+ and a molecular weight of 366.79 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-methyl-6-(2H-tetrazol-5-yl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-methyl-6-(2H-tetrazol-5-yl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
PubChem CID134913752
Molecular FormulaC18H13ClN5O2+
Molecular Weight366.79 g/mol
Exact Mass366.08
IUPAC Name5-(2-chlorophenyl)-7-methyl-6-(2H-tetrazol-5-yl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCc1cc2cc3c(cc2c(-c2ccccc2Cl)[n+]1-c1nn[nH]n1)OCO3
InChIInChI=1S/C18H13ClN5O2/c1-10-6-11-7-15-16(26-9-25-15)8-13(11)17(12-4-2-3-5-14(12)19)24(10)18-20-22-23-21-18/h2-8H,9H2,1H3,(H,20,21,22,23)/q+1
InChIKeyONCIJZFALXXTPK-UHFFFAOYSA-N
XLogP2.99
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.79
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-methyl-6-(2H-tetrazol-5-yl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The IUPAC name of 5-(2-chlorophenyl)-7-methyl-6-(2H-tetrazol-5-yl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (CID 134913752) is 5-(2-chlorophenyl)-7-methyl-6-(2H-tetrazol-5-yl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.
What is the SMILES notation for 5-(2-chlorophenyl)-7-methyl-6-(2H-tetrazol-5-yl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The canonical SMILES for 5-(2-chlorophenyl)-7-methyl-6-(2H-tetrazol-5-yl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is Cc1cc2cc3c(cc2c(-c2ccccc2Cl)[n+]1-c1nn[nH]n1)OCO3.
What is the InChIKey of 5-(2-chlorophenyl)-7-methyl-6-(2H-tetrazol-5-yl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The InChIKey is ONCIJZFALXXTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN5O2/c1-10-6-11-7-15-16(26-9-25-15)8-13(11)17(12-4-2-3-5-14(12)19)24(10)18-20-22-23-21-18/h2-8H,9H2,1H3,(H,20,21,22,23)/q+1.
What are the key properties of 5-(2-chlorophenyl)-7-methyl-6-(2H-tetrazol-5-yl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
5-(2-chlorophenyl)-7-methyl-6-(2H-tetrazol-5-yl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium has a molecular weight of 366.79 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-methyl-6-(2H-tetrazol-5-yl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is sourced from PubChem (CID 134913752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).