bis((E)-but-2-enedioic acid);1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine

C30H39N4O8+ — CID 67827432

IUPACbis((E)-but-2-enedioic acid);1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine
SMILESCCCc1cc(NC2CCC3CC[N+]2(CC)C3)nnc1-c1ccccc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H31N4.2C4H4O4/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;2*5-3(6)1-2-4(7)8/h5-7,9-10,15,17,21H,3-4,8,11-14,16H2,1-2H3,(H,23,24);2*1-2H,(H,5,6)(H,7,8)/q+1;;/b;2*2-1+
InChIKeyFHDIQMNJAHMPHG-LVEZLNDCSA-N
MW583.66 g/mol
LogP3.91
Rot. Bonds10

About bis((E)-but-2-enedioic acid);1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine

bis((E)-but-2-enedioic acid);1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine (PubChem CID 67827432) has the molecular formula C30H39N4O8+ and a molecular weight of 583.66 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine
PubChem CID67827432
Molecular FormulaC30H39N4O8+
Molecular Weight583.66 g/mol
Exact Mass583.28
IUPAC Namebis((E)-but-2-enedioic acid);1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine
SMILESCCCc1cc(NC2CCC3CC[N+]2(CC)C3)nnc1-c1ccccc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H31N4.2C4H4O4/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;2*5-3(6)1-2-4(7)8/h5-7,9-10,15,17,21H,3-4,8,11-14,16H2,1-2H3,(H,23,24);2*1-2H,(H,5,6)(H,7,8)/q+1;;/b;2*2-1+
InChIKeyFHDIQMNJAHMPHG-LVEZLNDCSA-N
XLogP3.91
TPSA187.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.66
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze bis((E)-but-2-enedioic acid);1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine?
The IUPAC name of 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) is bis((E)-but-2-enedioic acid);1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine.
What is the SMILES notation for bis((E)-but-2-enedioic acid);1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine?
The canonical SMILES for bis((E)-but-2-enedioic acid);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.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine?
The InChIKey is FHDIQMNJAHMPHG-LVEZLNDCSA-N. The full InChI is InChI=1S/C22H31N4.2C4H4O4/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;2*5-3(6)1-2-4(7)8/h5-7,9-10,15,17,21H,3-4,8,11-14,16H2,1-2H3,(H,23,24);2*1-2H,(H,5,6)(H,7,8)/q+1;;/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine?
bis((E)-but-2-enedioic acid);1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine has a molecular weight of 583.66 g/mol, XLogP of 3.91, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);1-ethyl-N-(6-phenyl-5-propylpyridazin-3-yl)-1-azoniabicyclo[3.2.1]octan-2-amine is sourced from PubChem (CID 67827432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).