1-tert-butyl-2-methylphthalazin-2-ium

C13H17N2+ — CID 165383705

IUPAC1-tert-butyl-2-methylphthalazin-2-ium
SMILESC[n+]1ncc2ccccc2c1C(C)(C)C
InChIInChI=1S/C13H17N2/c1-13(2,3)12-11-8-6-5-7-10(11)9-14-15(12)4/h5-9H,1-4H3/q+1
InChIKeyKSMBJJGITNDXSM-UHFFFAOYSA-N
MW201.29 g/mol
LogP2.36
Rot. Bonds

About 1-tert-butyl-2-methylphthalazin-2-ium

1-tert-butyl-2-methylphthalazin-2-ium (PubChem CID 165383705) has the molecular formula C13H17N2+ and a molecular weight of 201.29 g/mol. Its IUPAC name is 1-tert-butyl-2-methylphthalazin-2-ium.

Molecular Properties

Compound Name1-tert-butyl-2-methylphthalazin-2-ium
PubChem CID165383705
Molecular FormulaC13H17N2+
Molecular Weight201.29 g/mol
Exact Mass201.14
IUPAC Name1-tert-butyl-2-methylphthalazin-2-ium
SMILESC[n+]1ncc2ccccc2c1C(C)(C)C
InChIInChI=1S/C13H17N2/c1-13(2,3)12-11-8-6-5-7-10(11)9-14-15(12)4/h5-9H,1-4H3/q+1
InChIKeyKSMBJJGITNDXSM-UHFFFAOYSA-N
XLogP2.36
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-2-oxidophthalazin-2-ium
CID 21363385
N-tert-butylisoquinolin-4-amine
CID 58709881
4-tert-butyl-2-oxidoisoquinolin-2-ium
CID 90244361
4-(2-methylpentan-2-yl)isoquinoline
CID 139319427
2,3-ditert-butylnaphthalene
CID 14173307
2,2-dimethylpropane;triphenylene
CID 143354437
2,2-dimethylpropane;naphthalene
CID 91188461
2-isoquinolin-4-ylpentan-2-ol
CID 80557388
2-tert-butyl-1-chloronaphthalene
CID 134942940
2-tert-butylsulfanyl-1-isoquinolin-4-yl-N-methylethanamine
CID 65133000
1-isoquinolin-4-yl-3,3-dimethylbutan-1-amine
CID 63940367
2-butyl-1-methylphthalazin-2-ium iodide
CID 10426613

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methylphthalazin-2-ium?
The IUPAC name of 1-tert-butyl-2-methylphthalazin-2-ium (CID 165383705) is 1-tert-butyl-2-methylphthalazin-2-ium.
What is the SMILES notation for 1-tert-butyl-2-methylphthalazin-2-ium?
The canonical SMILES for 1-tert-butyl-2-methylphthalazin-2-ium is C[n+]1ncc2ccccc2c1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methylphthalazin-2-ium?
The InChIKey is KSMBJJGITNDXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2/c1-13(2,3)12-11-8-6-5-7-10(11)9-14-15(12)4/h5-9H,1-4H3/q+1.
What are the key properties of 1-tert-butyl-2-methylphthalazin-2-ium?
1-tert-butyl-2-methylphthalazin-2-ium has a molecular weight of 201.29 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methylphthalazin-2-ium is sourced from PubChem (CID 165383705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).