22-methyl-14-(22-methyl-3,3-dioxo-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)-14-[[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]methyl]-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide

C56H38F3N6O4S2+3 — CID 123626690

About 22-methyl-14-(22-methyl-3,3-dioxo-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)-14-[[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]methyl]-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide

22-methyl-14-(22-methyl-3,3-dioxo-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)-14-[[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]methyl]-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide (PubChem CID 123626690) has the molecular formula C56H38F3N6O4S2+3 and a molecular weight of 980.09 g/mol. Its IUPAC name is 22-methyl-14-(22-methyl-3,3-dioxo-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)-14-[[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]methyl]-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide.

Molecular Properties

• Compound Name: 22-methyl-14-(22-methyl-3,3-dioxo-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)-14-[[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]methyl]-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide
• PubChem CID: 123626690
• Molecular Formula: C56H38F3N6O4S2+3
• Molecular Weight: 980.09 g/mol
• Exact Mass: 979.23
• IUPAC Name: 22-methyl-14-(22-methyl-3,3-dioxo-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)-14-[[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]methyl]-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide
• SMILES: Cc1cc2[n+](c3ccccc13)C(C1(C[n+]3ccccc3-c3nc(C(F)(F)F)nn3C)c3ccc4c(c3-c3cc(C)c5ccccc5[n+]31)S(=O)(=O)c1ccccc1-4)c1ccc3c(c1-2)S(=O)(=O)c1ccccc1-3
• InChI: InChI=1S/C56H38F3N6O4S2/c1-31-28-44-48-39(24-23-37-35-16-6-10-21-46(35)70(66,67)50(37)48)52(64(44)41-18-8-4-14-33(31)41)55(30-63-27-13-12-20-43(63)53-60-54(56(57,58)59)61-62(53)3)40-26-25-38-36-17-7-11-22-47(36)71(68,69)51(38)49(40)45-29-32(2)34-15-5-9-19-42(34)65(45)55/h4-29,52H,30H2,1-3H3/q+3
• InChIKey: HKXJLAWLAQZTML-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 110.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.09
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-methyl-14-(22-methyl-3,3-dioxo-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)-14-[[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]methyl]-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide?

The IUPAC name of 22-methyl-14-(22-methyl-3,3-dioxo-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)-14-[[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]methyl]-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide (CID 123626690) is 22-methyl-14-(22-methyl-3,3-dioxo-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)-14-[[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]methyl]-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide.

What is the SMILES notation for 22-methyl-14-(22-methyl-3,3-dioxo-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)-14-[[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]methyl]-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide?

The canonical SMILES for 22-methyl-14-(22-methyl-3,3-dioxo-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)-14-[[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]methyl]-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide is Cc1cc2[n+](c3ccccc13)C(C1(C[n+]3ccccc3-c3nc(C(F)(F)F)nn3C)c3ccc4c(c3-c3cc(C)c5ccccc5[n+]31)S(=O)(=O)c1ccccc1-4)c1ccc3c(c1-2)S(=O)(=O)c1ccccc1-3.

What is the InChIKey of 22-methyl-14-(22-methyl-3,3-dioxo-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)-14-[[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]methyl]-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide?

The InChIKey is HKXJLAWLAQZTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38F3N6O4S2/c1-31-28-44-48-39(24-23-37-35-16-6-10-21-46(35)70(66,67)50(37)48)52(64(44)41-18-8-4-14-33(31)41)55(30-63-27-13-12-20-43(63)53-60-54(56(57,58)59)61-62(53)3)40-26-25-38-36-17-7-11-22-47(36)71(68,69)51(38)49(40)45-29-32(2)34-15-5-9-19-42(34)65(45)55/h4-29,52H,30H2,1-3H3/q+3.

What are the key properties of 22-methyl-14-(22-methyl-3,3-dioxo-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)-14-[[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]methyl]-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide?

22-methyl-14-(22-methyl-3,3-dioxo-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)-14-[[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]methyl]-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide has a molecular weight of 980.09 g/mol, XLogP of 9.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 22-methyl-14-(22-methyl-3,3-dioxo-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)-14-[[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]methyl]-3λ6-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene 3,3-dioxide is sourced from PubChem (CID 123626690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).