2-butyl-1-methylphthalazin-2-ium iodide

C13H17IN2 — CID 10426613

IUPAC2-butyl-1-methylphthalazin-2-ium iodide
SMILESCCCC[n+]1ncc2ccccc2c1C.[I-]
InChIInChI=1S/C13H17N2.HI/c1-3-4-9-15-11(2)13-8-6-5-7-12(13)10-14-15;/h5-8,10H,3-4,9H2,1-2H3;1H/q+1;/p-1
InChIKeyJAPBUBSJVBWOIH-UHFFFAOYSA-M
MW328.20 g/mol
LogP-0.37
Rot. Bonds3

About 2-butyl-1-methylphthalazin-2-ium iodide

2-butyl-1-methylphthalazin-2-ium iodide (PubChem CID 10426613) has the molecular formula C13H17IN2 and a molecular weight of 328.20 g/mol. Its IUPAC name is 2-butyl-1-methylphthalazin-2-ium iodide.

Molecular Properties

Compound Name2-butyl-1-methylphthalazin-2-ium iodide
PubChem CID10426613
Molecular FormulaC13H17IN2
Molecular Weight328.20 g/mol
Exact Mass328.04
IUPAC Name2-butyl-1-methylphthalazin-2-ium iodide
SMILESCCCC[n+]1ncc2ccccc2c1C.[I-]
InChIInChI=1S/C13H17N2.HI/c1-3-4-9-15-11(2)13-8-6-5-7-12(13)10-14-15;/h5-8,10H,3-4,9H2,1-2H3;1H/q+1;/p-1
InChIKeyJAPBUBSJVBWOIH-UHFFFAOYSA-M
XLogP-0.37
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-methylphthalazin-2-ium iodide?
The IUPAC name of 2-butyl-1-methylphthalazin-2-ium iodide (CID 10426613) is 2-butyl-1-methylphthalazin-2-ium iodide.
What is the SMILES notation for 2-butyl-1-methylphthalazin-2-ium iodide?
The canonical SMILES for 2-butyl-1-methylphthalazin-2-ium iodide is CCCC[n+]1ncc2ccccc2c1C.[I-].
What is the InChIKey of 2-butyl-1-methylphthalazin-2-ium iodide?
The InChIKey is JAPBUBSJVBWOIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N2.HI/c1-3-4-9-15-11(2)13-8-6-5-7-12(13)10-14-15;/h5-8,10H,3-4,9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-butyl-1-methylphthalazin-2-ium iodide?
2-butyl-1-methylphthalazin-2-ium iodide has a molecular weight of 328.20 g/mol, XLogP of -0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-methylphthalazin-2-ium iodide is sourced from PubChem (CID 10426613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).