3,21-dimethyl-4-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenoxy]-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

C178H174F2N26O5+10 — CID 159480176

About 3,21-dimethyl-4-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenoxy]-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

3,21-dimethyl-4-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenoxy]-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 159480176) has the molecular formula C178H174F2N26O5+10 and a molecular weight of 2795.52 g/mol. Its IUPAC name is 3,21-dimethyl-4-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenoxy]-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 3,21-dimethyl-4-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenoxy]-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
• PubChem CID: 159480176
• Molecular Formula: C178H174F2N26O5+10
• Molecular Weight: 2795.52 g/mol
• Exact Mass: 2793.41
• IUPAC Name: 3,21-dimethyl-4-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenoxy]-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
• SMILES: Cc1c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)cccc1-c1cccc[n+]1C.Cc1nc(C)c(-c2cccc[n+]2C)c(C)c1Oc1cnc2c3c(C(C)C)cccc3n3c4ccccc4[n+](C)c3c2c1C.Cc1nc(C)c(-n2ccc[n+]2C)c(C)c1Oc1cnc2c3c(C(C)C)cccc3n3c4ccccc4[n+](C)c3c2c1C.Cc1nc(F)c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)c(C)c1-c1cccc[n+]1C.Cc1nc(F)c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)c(C)c1-n1ccc[n+]1C
• InChI: InChI=1S/C37H37N5O.C36H34FN5O.C36H34N4O.C35H36N6O.C34H33FN6O/c1-21(2)26-14-13-18-30-34(26)35-33(37-41(8)27-15-9-10-16-28(27)42(30)37)22(3)31(20-38-35)43-36-23(4)32(24(5)39-25(36)6)29-17-11-12-19-40(29)7;1-20(2)24-13-12-17-28-32(24)33-31(36-41(7)25-14-8-9-15-26(25)42(28)36)21(3)29(19-38-33)43-34-22(4)30(23(5)39-35(34)37)27-16-10-11-18-40(27)6;1-22(2)25-13-11-18-30-34(25)35-33(36-39(6)28-16-7-8-17-29(28)40(30)36)24(4)32(21-37-35)41-31-19-12-14-26(23(31)3)27-15-9-10-20-38(27)5;1-20(2)25-13-11-16-28-31(25)32-30(35-39(8)26-14-9-10-15-27(26)41(28)35)21(3)29(19-36-32)42-34-22(4)33(23(5)37-24(34)6)40-18-12-17-38(40)7;1-19(2)23-12-10-15-26-29(23)30-28(34-39(7)24-13-8-9-14-25(24)41(26)34)20(3)27(18-36-30)42-32-21(4)31(22(5)37-33(32)35)40-17-11-16-38(40)6/h9-21H,1-8H3;8-20H,1-7H3;7-22H,1-6H3;9-20H,1-8H3;8-19H,1-7H3/q5*+2
• InChIKey: OHBGLTFQLCHQRH-UHFFFAOYSA-N
• XLogP: 36.17
• TPSA: 232.87 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2795.52
LogP ≤ 5	36.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,21-dimethyl-4-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenoxy]-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The IUPAC name of 3,21-dimethyl-4-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenoxy]-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (CID 159480176) is 3,21-dimethyl-4-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenoxy]-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

What is the SMILES notation for 3,21-dimethyl-4-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenoxy]-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The canonical SMILES for 3,21-dimethyl-4-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenoxy]-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is Cc1c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)cccc1-c1cccc[n+]1C.Cc1nc(C)c(-c2cccc[n+]2C)c(C)c1Oc1cnc2c3c(C(C)C)cccc3n3c4ccccc4[n+](C)c3c2c1C.Cc1nc(C)c(-n2ccc[n+]2C)c(C)c1Oc1cnc2c3c(C(C)C)cccc3n3c4ccccc4[n+](C)c3c2c1C.Cc1nc(F)c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)c(C)c1-c1cccc[n+]1C.Cc1nc(F)c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)c(C)c1-n1ccc[n+]1C.

What is the InChIKey of 3,21-dimethyl-4-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenoxy]-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The InChIKey is OHBGLTFQLCHQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O.C36H34FN5O.C36H34N4O.C35H36N6O.C34H33FN6O/c1-21(2)26-14-13-18-30-34(26)35-33(37-41(8)27-15-9-10-16-28(27)42(30)37)22(3)31(20-38-35)43-36-23(4)32(24(5)39-25(36)6)29-17-11-12-19-40(29)7;1-20(2)24-13-12-17-28-32(24)33-31(36-41(7)25-14-8-9-15-26(25)42(28)36)21(3)29(19-38-33)43-34-22(4)30(23(5)39-35(34)37)27-16-10-11-18-40(27)6;1-22(2)25-13-11-18-30-34(25)35-33(36-39(6)28-16-7-8-17-29(28)40(30)36)24(4)32(21-37-35)41-31-19-12-14-26(23(31)3)27-15-9-10-20-38(27)5;1-20(2)25-13-11-16-28-31(25)32-30(35-39(8)26-14-9-10-15-27(26)41(28)35)21(3)29(19-36-32)42-34-22(4)33(23(5)37-24(34)6)40-18-12-17-38(40)7;1-19(2)23-12-10-15-26-29(23)30-28(34-39(7)24-13-8-9-14-25(24)41(26)34)20(3)27(18-36-30)42-32-21(4)31(22(5)37-33(32)35)40-17-11-16-38(40)6/h9-21H,1-8H3;8-20H,1-7H3;7-22H,1-6H3;9-20H,1-8H3;8-19H,1-7H3/q5*+2.

What are the key properties of 3,21-dimethyl-4-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenoxy]-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

3,21-dimethyl-4-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenoxy]-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 2795.52 g/mol, XLogP of 36.17, 20 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3,21-dimethyl-4-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenoxy]-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-9-propan-2-yl-4-[[2,4,6-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(2-methylpyrazol-2-ium-1-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;4-[[2-fluoro-4,6-dimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-pyridinyl]oxy]-3,21-dimethyl-9-propan-2-yl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 159480176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).