bis(1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-4-yl]phenyl]ethanone);bis(methyl N-[4-[2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate)

C126H98Cl4F4N18O10 — CID 161313935

About bis(1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-4-yl]phenyl]ethanone);bis(methyl N-[4-[2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate)

bis(1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-4-yl]phenyl]ethanone);bis(methyl N-[4-[2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate) (PubChem CID 161313935) has the molecular formula C126H98Cl4F4N18O10 and a molecular weight of 2242.09 g/mol. Its IUPAC name is bis(1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-4-yl]phenyl]ethanone);bis(methyl N-[4-[2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate).

Molecular Properties

• Compound Name: bis(1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-4-yl]phenyl]ethanone);bis(methyl N-[4-[2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate)
• PubChem CID: 161313935
• Molecular Formula: C126H98Cl4F4N18O10
• Molecular Weight: 2242.09 g/mol
• Exact Mass: 2238.64
• IUPAC Name: bis(1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-4-yl]phenyl]ethanone);bis(methyl N-[4-[2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate)
• SMILES: CC(=O)c1ccc(C2=CN=C(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)cc1.CC(=O)c1ccc(C2=CN=C(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)cc1.COC(=O)Nc1ccc(C2=CCC(C(Cc3ccccc3)c3ccc(-c4c(F)ccc(Cl)c4F)c[n+]3[O-])=N2)cc1.COC(=O)Nc1ccc(C2=CCC(C(Cc3ccccc3)c3ccc(-c4c(F)ccc(Cl)c4F)c[n+]3[O-])=N2)cc1
• InChI: InChI=1S/2C32H25ClN6O2.2C31H24ClF2N3O3/c2*1-21(40)23-7-9-24(10-8-23)26-16-30(34-18-26)29(15-22-5-3-2-4-6-22)32-13-11-25(19-39(32)41)28-17-27(33)12-14-31(28)38-20-35-36-37-38;2*1-40-31(38)35-22-10-7-20(8-11-22)26-14-15-27(36-26)23(17-19-5-3-2-4-6-19)28-16-9-21(18-37(28)39)29-25(33)13-12-24(32)30(29)34/h2*2-14,17-20,29H,15-16H2,1H3;2*2-14,16,18,23H,15,17H2,1H3,(H,35,38)
• InChIKey: VJGDVGDYGMUWBU-UHFFFAOYSA-N
• XLogP: 26.68
• TPSA: 355.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2242.09
LogP ≤ 5	26.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', '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 bis(1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-4-yl]phenyl]ethanone);bis(methyl N-[4-[2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate)?

The IUPAC name of bis(1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-4-yl]phenyl]ethanone);bis(methyl N-[4-[2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate) (CID 161313935) is bis(1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-4-yl]phenyl]ethanone);bis(methyl N-[4-[2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate).

What is the SMILES notation for bis(1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-4-yl]phenyl]ethanone);bis(methyl N-[4-[2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate)?

The canonical SMILES for bis(1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-4-yl]phenyl]ethanone);bis(methyl N-[4-[2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate) is CC(=O)c1ccc(C2=CN=C(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)cc1.CC(=O)c1ccc(C2=CN=C(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)cc1.COC(=O)Nc1ccc(C2=CCC(C(Cc3ccccc3)c3ccc(-c4c(F)ccc(Cl)c4F)c[n+]3[O-])=N2)cc1.COC(=O)Nc1ccc(C2=CCC(C(Cc3ccccc3)c3ccc(-c4c(F)ccc(Cl)c4F)c[n+]3[O-])=N2)cc1.

What is the InChIKey of bis(1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-4-yl]phenyl]ethanone);bis(methyl N-[4-[2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate)?

The InChIKey is VJGDVGDYGMUWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H25ClN6O2.2C31H24ClF2N3O3/c2*1-21(40)23-7-9-24(10-8-23)26-16-30(34-18-26)29(15-22-5-3-2-4-6-22)32-13-11-25(19-39(32)41)28-17-27(33)12-14-31(28)38-20-35-36-37-38;2*1-40-31(38)35-22-10-7-20(8-11-22)26-14-15-27(36-26)23(17-19-5-3-2-4-6-19)28-16-9-21(18-37(28)39)29-25(33)13-12-24(32)30(29)34/h2*2-14,17-20,29H,15-16H2,1H3;2*2-14,16,18,23H,15,17H2,1H3,(H,35,38).

What are the key properties of bis(1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-4-yl]phenyl]ethanone);bis(methyl N-[4-[2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate)?

bis(1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-4-yl]phenyl]ethanone);bis(methyl N-[4-[2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate) has a molecular weight of 2242.09 g/mol, XLogP of 26.68, 30 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-4-yl]phenyl]ethanone);bis(methyl N-[4-[2-[1-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-3H-pyrrol-5-yl]phenyl]carbamate) is sourced from PubChem (CID 161313935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).