22'-methyl-12-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]spiro[24-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-oxa-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]

C56H37F3N5O2+3 — CID 123794045

About 22'-methyl-12-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]spiro[24-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-oxa-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]

22'-methyl-12-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]spiro[24-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-oxa-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] (PubChem CID 123794045) has the molecular formula C56H37F3N5O2+3 and a molecular weight of 868.94 g/mol. Its IUPAC name is 22'-methyl-12-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]spiro[24-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-oxa-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].

Molecular Properties

• Compound Name: 22'-methyl-12-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]spiro[24-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-oxa-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]
• PubChem CID: 123794045
• Molecular Formula: C56H37F3N5O2+3
• Molecular Weight: 868.94 g/mol
• Exact Mass: 868.29
• IUPAC Name: 22'-methyl-12-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]spiro[24-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-oxa-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]
• SMILES: Cc1cc2[n+](c3ccccc13)C1(c3ccc4c(oc5ccccc54)c3-c3ccc4ccccc4[n+]3C1C[n+]1ccccc1-c1cc(C(F)(F)F)nn1C)c1ccc3c(oc4ccccc43)c1-2
• InChI: InChI=1S/C56H37F3N5O2/c1-32-29-46-52-40(26-24-38-36-16-6-10-21-48(36)66-54(38)52)55(64(46)42-18-8-4-14-34(32)42)39-25-23-37-35-15-5-9-20-47(35)65-53(37)51(39)44-27-22-33-13-3-7-17-41(33)63(44)50(55)31-62-28-12-11-19-43(62)45-30-49(56(57,58)59)60-61(45)2/h3-30,50H,31H2,1-2H3/q+3
• InChIKey: ADFCZPRTEVDWQV-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 55.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.94
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22'-methyl-12-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]spiro[24-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-oxa-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]?

The IUPAC name of 22'-methyl-12-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]spiro[24-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-oxa-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] (CID 123794045) is 22'-methyl-12-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]spiro[24-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-oxa-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].

What is the SMILES notation for 22'-methyl-12-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]spiro[24-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-oxa-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]?

The canonical SMILES for 22'-methyl-12-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]spiro[24-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-oxa-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] is Cc1cc2[n+](c3ccccc13)C1(c3ccc4c(oc5ccccc54)c3-c3ccc4ccccc4[n+]3C1C[n+]1ccccc1-c1cc(C(F)(F)F)nn1C)c1ccc3c(oc4ccccc43)c1-2.

What is the InChIKey of 22'-methyl-12-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]spiro[24-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-oxa-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]?

The InChIKey is ADFCZPRTEVDWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37F3N5O2/c1-32-29-46-52-40(26-24-38-36-16-6-10-21-48(36)66-54(38)52)55(64(46)42-18-8-4-14-34(32)42)39-25-23-37-35-15-5-9-20-47(35)65-53(37)51(39)44-27-22-33-13-3-7-17-41(33)63(44)50(55)31-62-28-12-11-19-43(62)45-30-49(56(57,58)59)60-61(45)2/h3-30,50H,31H2,1-2H3/q+3.

What are the key properties of 22'-methyl-12-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]spiro[24-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-oxa-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]?

22'-methyl-12-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]spiro[24-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-oxa-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] has a molecular weight of 868.94 g/mol, XLogP of 12.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22'-methyl-12-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]spiro[24-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-oxa-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] is sourced from PubChem (CID 123794045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).