1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine

C22H31N4+ — CID 67827433

IUPAC1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine
SMILESCCCc1cc(NC2CCC3CC[N+]2(CC)C3)nnc1-c1ccccc1
InChIInChI=1S/C22H31N4/c1-3-8-19-15-20(24-25-22(19)18-9-6-5-7-10-18)23-21-12-11-17-13-14-26(21,4-2)16-17/h5-7,9-10,15,17,21H,3-4,8,11-14,16H2,1-2H3,(H,23,24)/q+1
InChIKeyQKOUVZWOAWVNLL-UHFFFAOYSA-N
MW351.52 g/mol
LogP4.48
Rot. Bonds6

About 1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine

1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine (PubChem CID 67827433) has the molecular formula C22H31N4+ and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine.

Molecular Properties

Compound Name1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine
PubChem CID67827433
Molecular FormulaC22H31N4+
Molecular Weight351.52 g/mol
Exact Mass351.25
IUPAC Name1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine
SMILESCCCc1cc(NC2CCC3CC[N+]2(CC)C3)nnc1-c1ccccc1
InChIInChI=1S/C22H31N4/c1-3-8-19-15-20(24-25-22(19)18-9-6-5-7-10-18)23-21-12-11-17-13-14-26(21,4-2)16-17/h5-7,9-10,15,17,21H,3-4,8,11-14,16H2,1-2H3,(H,23,24)/q+1
InChIKeyQKOUVZWOAWVNLL-UHFFFAOYSA-N
XLogP4.48
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis((E)-but-2-enedioic acid);1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine
CID 67827432
6-phenyl-5-propylpyridazin-3-amine
CID 15743882
N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-butyl-6-phenylpyridazin-3-amine
CID 59867385
4-phenyl-5-propylphthalazin-1-amine
CID 57376011
4-phenyl-5-propyl-2H-triazole
CID 66772707
N-hexyl-5,6-diphenylpyridazin-3-amine
CID 11110352
3-phenyl-4-propyl-1,2,5-thiadiazole
CID 12689835
4-phenyl-2,6-dipropylphenol
CID 66879307
2-phenyl-1,3,5-tripropylbenzene
CID 91174687
N-(4-heptylphenyl)-5,6-diphenylpyridazin-3-amine
CID 10971868
3,4-diethyl-2-phenyl-5,6-dipropylpyridine
CID 15439664
ethane;1-methyl-3-(2-propylphenyl)benzene
CID 145018385

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine?
The IUPAC name of 1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine (CID 67827433) is 1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine.
What is the SMILES notation for 1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine?
The canonical SMILES for 1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine is CCCc1cc(NC2CCC3CC[N+]2(CC)C3)nnc1-c1ccccc1.
What is the InChIKey of 1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine?
The InChIKey is QKOUVZWOAWVNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N4/c1-3-8-19-15-20(24-25-22(19)18-9-6-5-7-10-18)23-21-12-11-17-13-14-26(21,4-2)16-17/h5-7,9-10,15,17,21H,3-4,8,11-14,16H2,1-2H3,(H,23,24)/q+1.
What are the key properties of 1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine?
1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine has a molecular weight of 351.52 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine is sourced from PubChem (CID 67827433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).