4-[[2-[5-[5-chloro-2-[3-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxytetrazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid

C60H57Cl2N12O8+ — CID 123296050

About 4-[[2-[5-[5-chloro-2-[3-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxytetrazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[2-[5-[5-chloro-2-[3-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxytetrazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 123296050) has the molecular formula C60H57Cl2N12O8+ and a molecular weight of 1145.10 g/mol. Its IUPAC name is 4-[[2-[5-[5-chloro-2-[3-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxytetrazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-[5-[5-chloro-2-[3-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxytetrazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 123296050
• Molecular Formula: C60H57Cl2N12O8+
• Molecular Weight: 1145.10 g/mol
• Exact Mass: 1143.38
• IUPAC Name: 4-[[2-[5-[5-chloro-2-[3-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxytetrazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: O=C(NC12CCC(C(=O)O)(CC1)CC2)C(Cc1ccccc1)c1ccc(-c2cc(Cl)ccc2-[n+]2cnn(OC(=O)C34CCC(NC(=O)C(Cc5ccccc5)c5ccc(-c6cc(Cl)ccc6-n6cnnn6)c[n+]5[O-])(CC3)CC4)n2)c[n+]1[O-]
• InChI: InChI=1S/C60H56Cl2N12O8/c61-43-13-17-49(70-37-63-67-68-70)45(33-43)41-11-15-51(72(80)35-41)48(32-40-9-5-2-6-10-40)54(76)66-60-28-22-58(23-29-60,24-30-60)56(79)82-74-64-38-71(69-74)50-18-14-44(62)34-46(50)42-12-16-52(73(81)36-42)47(31-39-7-3-1-4-8-39)53(75)65-59-25-19-57(20-26-59,21-27-59)55(77)78/h1-18,33-38,47-48H,19-32H2,(H2-,65,66,75,76,77,78)/p+1
• InChIKey: WZBDAEREOQTKKJ-UHFFFAOYSA-O
• XLogP: 7.25
• TPSA: 253.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.10
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[5-chloro-2-[3-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxytetrazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[[2-[5-[5-chloro-2-[3-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxytetrazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 123296050) is 4-[[2-[5-[5-chloro-2-[3-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxytetrazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[[2-[5-[5-chloro-2-[3-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxytetrazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[[2-[5-[5-chloro-2-[3-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxytetrazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(NC12CCC(C(=O)O)(CC1)CC2)C(Cc1ccccc1)c1ccc(-c2cc(Cl)ccc2-[n+]2cnn(OC(=O)C34CCC(NC(=O)C(Cc5ccccc5)c5ccc(-c6cc(Cl)ccc6-n6cnnn6)c[n+]5[O-])(CC3)CC4)n2)c[n+]1[O-].

What is the InChIKey of 4-[[2-[5-[5-chloro-2-[3-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxytetrazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is WZBDAEREOQTKKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H56Cl2N12O8/c61-43-13-17-49(70-37-63-67-68-70)45(33-43)41-11-15-51(72(80)35-41)48(32-40-9-5-2-6-10-40)54(76)66-60-28-22-58(23-29-60,24-30-60)56(79)82-74-64-38-71(69-74)50-18-14-44(62)34-46(50)42-12-16-52(73(81)36-42)47(31-39-7-3-1-4-8-39)53(75)65-59-25-19-57(20-26-59,21-27-59)55(77)78/h1-18,33-38,47-48H,19-32H2,(H2-,65,66,75,76,77,78)/p+1.

What are the key properties of 4-[[2-[5-[5-chloro-2-[3-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxytetrazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[[2-[5-[5-chloro-2-[3-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxytetrazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 1145.10 g/mol, XLogP of 7.25, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[5-[5-chloro-2-[3-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carbonyl]oxytetrazol-1-ium-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 123296050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).