N-methyl-1-(4-methylphenyl)pyridazin-1-ium-4-amine perchlorate

C12H14ClN3O4 — CID 21449812

IUPACN-methyl-1-(4-methylphenyl)pyridazin-1-ium-4-amine perchlorate
SMILESCNc1cc[n+](-c2ccc(C)cc2)nc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H13N3.ClHO4/c1-10-3-5-12(6-4-10)15-8-7-11(13-2)9-14-15;2-1(3,4)5/h3-9H,1-2H3;(H,2,3,4,5)
InChIKeyMVQHDNYLLKEILB-UHFFFAOYSA-N
MW299.71 g/mol
LogP-3.05
Rot. Bonds2

About N-methyl-1-(4-methylphenyl)pyridazin-1-ium-4-amine perchlorate

N-methyl-1-(4-methylphenyl)pyridazin-1-ium-4-amine perchlorate (PubChem CID 21449812) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is N-methyl-1-(4-methylphenyl)pyridazin-1-ium-4-amine perchlorate.

Molecular Properties

Compound NameN-methyl-1-(4-methylphenyl)pyridazin-1-ium-4-amine perchlorate
PubChem CID21449812
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC NameN-methyl-1-(4-methylphenyl)pyridazin-1-ium-4-amine perchlorate
SMILESCNc1cc[n+](-c2ccc(C)cc2)nc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H13N3.ClHO4/c1-10-3-5-12(6-4-10)15-8-7-11(13-2)9-14-15;2-1(3,4)5/h3-9H,1-2H3;(H,2,3,4,5)
InChIKeyMVQHDNYLLKEILB-UHFFFAOYSA-N
XLogP-3.05
TPSA121.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 5-3.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-methyl-1-(4-methylphenyl)pyridazin-1-ium-4-amine perchlorate?
The IUPAC name of N-methyl-1-(4-methylphenyl)pyridazin-1-ium-4-amine perchlorate (CID 21449812) is N-methyl-1-(4-methylphenyl)pyridazin-1-ium-4-amine perchlorate.
What is the SMILES notation for N-methyl-1-(4-methylphenyl)pyridazin-1-ium-4-amine perchlorate?
The canonical SMILES for N-methyl-1-(4-methylphenyl)pyridazin-1-ium-4-amine perchlorate is CNc1cc[n+](-c2ccc(C)cc2)nc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of N-methyl-1-(4-methylphenyl)pyridazin-1-ium-4-amine perchlorate?
The InChIKey is MVQHDNYLLKEILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3.ClHO4/c1-10-3-5-12(6-4-10)15-8-7-11(13-2)9-14-15;2-1(3,4)5/h3-9H,1-2H3;(H,2,3,4,5).
What are the key properties of N-methyl-1-(4-methylphenyl)pyridazin-1-ium-4-amine perchlorate?
N-methyl-1-(4-methylphenyl)pyridazin-1-ium-4-amine perchlorate has a molecular weight of 299.71 g/mol, XLogP of -3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-methylphenyl)pyridazin-1-ium-4-amine perchlorate is sourced from PubChem (CID 21449812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).