5-[15-chloro-10-[2-[15-chloro-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,10,11-triaza-4-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-4-yl]ethyl]-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-propan-2-yl-1,2,4-oxadiazole

C38H31Cl2N12O2+ — CID 170951523

About 5-[15-chloro-10-[2-[15-chloro-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,10,11-triaza-4-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-4-yl]ethyl]-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[15-chloro-10-[2-[15-chloro-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,10,11-triaza-4-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-4-yl]ethyl]-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 170951523) has the molecular formula C38H31Cl2N12O2+ and a molecular weight of 758.65 g/mol. Its IUPAC name is 5-[15-chloro-10-[2-[15-chloro-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,10,11-triaza-4-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-4-yl]ethyl]-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[15-chloro-10-[2-[15-chloro-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,10,11-triaza-4-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-4-yl]ethyl]-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-propan-2-yl-1,2,4-oxadiazole
• PubChem CID: 170951523
• Molecular Formula: C38H31Cl2N12O2+
• Molecular Weight: 758.65 g/mol
• Exact Mass: 757.21
• IUPAC Name: 5-[15-chloro-10-[2-[15-chloro-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,10,11-triaza-4-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-4-yl]ethyl]-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-propan-2-yl-1,2,4-oxadiazole
• SMILES: CC(C)c1noc(-c2ncn3c2Cc2cn(CC[n+]4cn5c(c4-c4nc(C6CC6)no4)Cc4cn[nH]c4-c4cc(Cl)ccc4-5)nc2-c2cc(Cl)ccc2-3)n1
• InChI: InChI=1S/C38H31Cl2N12O2/c1-19(2)35-43-37(53-47-35)33-29-12-22-16-50(46-32(22)26-14-24(40)5-7-27(26)51(29)17-41-33)10-9-49-18-52-28-8-6-23(39)13-25(28)31-21(15-42-45-31)11-30(52)34(49)38-44-36(48-54-38)20-3-4-20/h5-8,13-20H,3-4,9-12H2,1-2H3,(H,42,45)/q+1
• InChIKey: ASIJJICXBGOESP-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 150.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.65
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[15-chloro-10-[2-[15-chloro-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,10,11-triaza-4-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-4-yl]ethyl]-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-propan-2-yl-1,2,4-oxadiazole?

The IUPAC name of 5-[15-chloro-10-[2-[15-chloro-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,10,11-triaza-4-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-4-yl]ethyl]-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 170951523) is 5-[15-chloro-10-[2-[15-chloro-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,10,11-triaza-4-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-4-yl]ethyl]-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-propan-2-yl-1,2,4-oxadiazole.

What is the SMILES notation for 5-[15-chloro-10-[2-[15-chloro-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,10,11-triaza-4-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-4-yl]ethyl]-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-propan-2-yl-1,2,4-oxadiazole?

The canonical SMILES for 5-[15-chloro-10-[2-[15-chloro-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,10,11-triaza-4-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-4-yl]ethyl]-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(-c2ncn3c2Cc2cn(CC[n+]4cn5c(c4-c4nc(C6CC6)no4)Cc4cn[nH]c4-c4cc(Cl)ccc4-5)nc2-c2cc(Cl)ccc2-3)n1.

What is the InChIKey of 5-[15-chloro-10-[2-[15-chloro-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,10,11-triaza-4-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-4-yl]ethyl]-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-propan-2-yl-1,2,4-oxadiazole?

The InChIKey is ASIJJICXBGOESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31Cl2N12O2/c1-19(2)35-43-37(53-47-35)33-29-12-22-16-50(46-32(22)26-14-24(40)5-7-27(26)51(29)17-41-33)10-9-49-18-52-28-8-6-23(39)13-25(28)31-21(15-42-45-31)11-30(52)34(49)38-44-36(48-54-38)20-3-4-20/h5-8,13-20H,3-4,9-12H2,1-2H3,(H,42,45)/q+1.

What are the key properties of 5-[15-chloro-10-[2-[15-chloro-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,10,11-triaza-4-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-4-yl]ethyl]-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-propan-2-yl-1,2,4-oxadiazole?

5-[15-chloro-10-[2-[15-chloro-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,10,11-triaza-4-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-4-yl]ethyl]-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 758.65 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[15-chloro-10-[2-[15-chloro-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,10,11-triaza-4-azoniatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-4-yl]ethyl]-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 170951523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).