9-methyl-8-(1H-pyridazin-1-ium-2-id-6-yl)-[1]benzofuro[2,3-c]isoquinoline iodide

C20H15IN3O- — CID 163969155

IUPAC9-methyl-8-(1H-pyridazin-1-ium-2-id-6-yl)-[1]benzofuro[2,3-c]isoquinoline iodide
SMILESCc1ccc2c(oc3ncc4ccccc4c32)c1C1=CC=C[N-][NH2+]1.[I-]
InChIInChI=1S/C20H15N3O.HI/c1-12-8-9-15-18-14-6-3-2-5-13(14)11-21-20(18)24-19(15)17(12)16-7-4-10-22-23-16;/h2-11H,23H2,1H3;1H/p-1
InChIKeyPINWWCFDLHQZOP-UHFFFAOYSA-M
MW440.26 g/mol
LogP1.17
Rot. Bonds1

About 9-methyl-8-(1H-pyridazin-1-ium-2-id-6-yl)-[1]benzofuro[2,3-c]isoquinoline iodide

9-methyl-8-(1H-pyridazin-1-ium-2-id-6-yl)-[1]benzofuro[2,3-c]isoquinoline iodide (PubChem CID 163969155) has the molecular formula C20H15IN3O- and a molecular weight of 440.26 g/mol. Its IUPAC name is 9-methyl-8-(1H-pyridazin-1-ium-2-id-6-yl)-[1]benzofuro[2,3-c]isoquinoline iodide.

Molecular Properties

Compound Name9-methyl-8-(1H-pyridazin-1-ium-2-id-6-yl)-[1]benzofuro[2,3-c]isoquinoline iodide
PubChem CID163969155
Molecular FormulaC20H15IN3O-
Molecular Weight440.26 g/mol
Exact Mass440.03
IUPAC Name9-methyl-8-(1H-pyridazin-1-ium-2-id-6-yl)-[1]benzofuro[2,3-c]isoquinoline iodide
SMILESCc1ccc2c(oc3ncc4ccccc4c32)c1C1=CC=C[N-][NH2+]1.[I-]
InChIInChI=1S/C20H15N3O.HI/c1-12-8-9-15-18-14-6-3-2-5-13(14)11-21-20(18)24-19(15)17(12)16-7-4-10-22-23-16;/h2-11H,23H2,1H3;1H/p-1
InChIKeyPINWWCFDLHQZOP-UHFFFAOYSA-M
XLogP1.17
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-8-(1H-pyridazin-1-ium-2-id-6-yl)-[1]benzofuro[2,3-c]isoquinoline iodide?
The IUPAC name of 9-methyl-8-(1H-pyridazin-1-ium-2-id-6-yl)-[1]benzofuro[2,3-c]isoquinoline iodide (CID 163969155) is 9-methyl-8-(1H-pyridazin-1-ium-2-id-6-yl)-[1]benzofuro[2,3-c]isoquinoline iodide.
What is the SMILES notation for 9-methyl-8-(1H-pyridazin-1-ium-2-id-6-yl)-[1]benzofuro[2,3-c]isoquinoline iodide?
The canonical SMILES for 9-methyl-8-(1H-pyridazin-1-ium-2-id-6-yl)-[1]benzofuro[2,3-c]isoquinoline iodide is Cc1ccc2c(oc3ncc4ccccc4c32)c1C1=CC=C[N-][NH2+]1.[I-].
What is the InChIKey of 9-methyl-8-(1H-pyridazin-1-ium-2-id-6-yl)-[1]benzofuro[2,3-c]isoquinoline iodide?
The InChIKey is PINWWCFDLHQZOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15N3O.HI/c1-12-8-9-15-18-14-6-3-2-5-13(14)11-21-20(18)24-19(15)17(12)16-7-4-10-22-23-16;/h2-11H,23H2,1H3;1H/p-1.
What are the key properties of 9-methyl-8-(1H-pyridazin-1-ium-2-id-6-yl)-[1]benzofuro[2,3-c]isoquinoline iodide?
9-methyl-8-(1H-pyridazin-1-ium-2-id-6-yl)-[1]benzofuro[2,3-c]isoquinoline iodide has a molecular weight of 440.26 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-8-(1H-pyridazin-1-ium-2-id-6-yl)-[1]benzofuro[2,3-c]isoquinoline iodide is sourced from PubChem (CID 163969155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).