3-(2-chlorophenyl)-12-methoxy-5-methyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaen-7-amine

C17H15ClN5O+ — CID 165416182

IUPAC3-(2-chlorophenyl)-12-methoxy-5-methyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaen-7-amine
SMILESCOc1ccc2nc(N)c3c(C)[nH]c(-c4ccccc4Cl)[n+]3c2n1
InChIInChI=1S/C17H14ClN5O/c1-9-14-15(19)21-12-7-8-13(24-2)22-17(12)23(14)16(20-9)10-5-3-4-6-11(10)18/h3-8H,1-2H3,(H2,19,21)/p+1
InChIKeyVZYHJJOJTOWJSO-UHFFFAOYSA-O
MW340.79 g/mol
LogP2.92
Rot. Bonds2

About 3-(2-chlorophenyl)-12-methoxy-5-methyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaen-7-amine

3-(2-chlorophenyl)-12-methoxy-5-methyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaen-7-amine (PubChem CID 165416182) has the molecular formula C17H15ClN5O+ and a molecular weight of 340.79 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-12-methoxy-5-methyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaen-7-amine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-12-methoxy-5-methyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaen-7-amine
PubChem CID165416182
Molecular FormulaC17H15ClN5O+
Molecular Weight340.79 g/mol
Exact Mass340.10
IUPAC Name3-(2-chlorophenyl)-12-methoxy-5-methyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaen-7-amine
SMILESCOc1ccc2nc(N)c3c(C)[nH]c(-c4ccccc4Cl)[n+]3c2n1
InChIInChI=1S/C17H14ClN5O/c1-9-14-15(19)21-12-7-8-13(24-2)22-17(12)23(14)16(20-9)10-5-3-4-6-11(10)18/h3-8H,1-2H3,(H2,19,21)/p+1
InChIKeyVZYHJJOJTOWJSO-UHFFFAOYSA-O
XLogP2.92
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-chlorophenyl)-12-methoxy-5-methyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-12-methoxy-5-methyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaen-7-amine?
The IUPAC name of 3-(2-chlorophenyl)-12-methoxy-5-methyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaen-7-amine (CID 165416182) is 3-(2-chlorophenyl)-12-methoxy-5-methyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaen-7-amine.
What is the SMILES notation for 3-(2-chlorophenyl)-12-methoxy-5-methyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaen-7-amine?
The canonical SMILES for 3-(2-chlorophenyl)-12-methoxy-5-methyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaen-7-amine is COc1ccc2nc(N)c3c(C)[nH]c(-c4ccccc4Cl)[n+]3c2n1.
What is the InChIKey of 3-(2-chlorophenyl)-12-methoxy-5-methyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaen-7-amine?
The InChIKey is VZYHJJOJTOWJSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14ClN5O/c1-9-14-15(19)21-12-7-8-13(24-2)22-17(12)23(14)16(20-9)10-5-3-4-6-11(10)18/h3-8H,1-2H3,(H2,19,21)/p+1.
What are the key properties of 3-(2-chlorophenyl)-12-methoxy-5-methyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaen-7-amine?
3-(2-chlorophenyl)-12-methoxy-5-methyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaen-7-amine has a molecular weight of 340.79 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-12-methoxy-5-methyl-4,8,13-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,5,7,10,12-hexaen-7-amine is sourced from PubChem (CID 165416182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).