(4-amino-4-oxobut-2-ynyl) 5-ethyl-1,1-diphenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ium-4-carboxylate

C39H38N7O3+ — CID 19430488

About (4-amino-4-oxobut-2-ynyl) 5-ethyl-1,1-diphenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ium-4-carboxylate

(4-amino-4-oxobut-2-ynyl) 5-ethyl-1,1-diphenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ium-4-carboxylate (PubChem CID 19430488) has the molecular formula C39H38N7O3+ and a molecular weight of 652.78 g/mol. Its IUPAC name is (4-amino-4-oxobut-2-ynyl) 5-ethyl-1,1-diphenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ium-4-carboxylate.

Molecular Properties

• Compound Name: (4-amino-4-oxobut-2-ynyl) 5-ethyl-1,1-diphenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ium-4-carboxylate
• PubChem CID: 19430488
• Molecular Formula: C39H38N7O3+
• Molecular Weight: 652.78 g/mol
• Exact Mass: 652.30
• IUPAC Name: (4-amino-4-oxobut-2-ynyl) 5-ethyl-1,1-diphenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ium-4-carboxylate
• SMILES: CCCC1N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(C(=O)OCC#CC(N)=O)=C(CC)[N+]1(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H37N7O3/c1-3-14-36-45(27-28-22-24-29(25-23-28)32-19-11-12-20-33(32)38-41-43-44-42-38)37(39(48)49-26-13-21-35(40)47)34(4-2)46(36,30-15-7-5-8-16-30)31-17-9-6-10-18-31/h5-12,15-20,22-25,36H,3-4,14,26-27H2,1-2H3,(H2-,40,41,42,43,44,47)/p+1
• InChIKey: ZTQKETAUKSGGNM-UHFFFAOYSA-O
• XLogP: 6.47
• TPSA: 127.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.78
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxobut-2-ynyl) 5-ethyl-1,1-diphenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ium-4-carboxylate?

The IUPAC name of (4-amino-4-oxobut-2-ynyl) 5-ethyl-1,1-diphenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ium-4-carboxylate (CID 19430488) is (4-amino-4-oxobut-2-ynyl) 5-ethyl-1,1-diphenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ium-4-carboxylate.

What is the SMILES notation for (4-amino-4-oxobut-2-ynyl) 5-ethyl-1,1-diphenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ium-4-carboxylate?

The canonical SMILES for (4-amino-4-oxobut-2-ynyl) 5-ethyl-1,1-diphenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ium-4-carboxylate is CCCC1N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(C(=O)OCC#CC(N)=O)=C(CC)[N+]1(c1ccccc1)c1ccccc1.

What is the InChIKey of (4-amino-4-oxobut-2-ynyl) 5-ethyl-1,1-diphenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ium-4-carboxylate?

The InChIKey is ZTQKETAUKSGGNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H37N7O3/c1-3-14-36-45(27-28-22-24-29(25-23-28)32-19-11-12-20-33(32)38-41-43-44-42-38)37(39(48)49-26-13-21-35(40)47)34(4-2)46(36,30-15-7-5-8-16-30)31-17-9-6-10-18-31/h5-12,15-20,22-25,36H,3-4,14,26-27H2,1-2H3,(H2-,40,41,42,43,44,47)/p+1.

What are the key properties of (4-amino-4-oxobut-2-ynyl) 5-ethyl-1,1-diphenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ium-4-carboxylate?

(4-amino-4-oxobut-2-ynyl) 5-ethyl-1,1-diphenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ium-4-carboxylate has a molecular weight of 652.78 g/mol, XLogP of 6.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-amino-4-oxobut-2-ynyl) 5-ethyl-1,1-diphenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ium-4-carboxylate is sourced from PubChem (CID 19430488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).