3,21-dimethyl-4-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxy-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)methyl]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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[6-(1-methoxyethenyl)-1-methylpyridin-1-ium-2-yl]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

C180H177FN22O7+10 — CID 157403353

IUPAC3,21-dimethyl-4-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxy-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)methyl]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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[6-(1-methoxyethenyl)-1-methylpyridin-1-ium-2-yl]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
SMILESC=C(OC)c1cccc(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)[n+]1C.Cc1c(Cc2cccc[n+]2C)cccc1Oc1cnc2c3c(C(C)C)cccc3n3c4ccccc4[n+](C)c3c2c1C.Cc1ccccc1Oc1cccc(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)[n+]1C.Cc1nc(C)c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)c(C)c1Cc1cccc[n+]1C.Cc1nc(F)c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)c(C)c1Cc1cccc[n+]1C
InChIInChI=1S/C38H39N5O.C37H36FN5O.C37H36N4O.C36H34N4O2.C32H32N4O2/c1-22(2)28-15-13-18-32-35(28)36-34(38-42(8)30-16-9-10-17-31(30)43(32)38)24(4)33(21-39-36)44-37-23(3)29(25(5)40-26(37)6)20-27-14-11-12-19-41(27)7;1-21(2)26-14-12-17-30-33(26)34-32(37-42(7)28-15-8-9-16-29(28)43(30)37)23(4)31(20-39-34)44-35-22(3)27(24(5)40-36(35)38)19-25-13-10-11-18-41(25)6;1-23(2)28-15-12-18-31-35(28)36-34(37-40(6)29-16-7-8-17-30(29)41(31)37)25(4)33(22-38-36)42-32-19-11-13-26(24(32)3)21-27-14-9-10-20-39(27)5;1-22(2)25-14-11-17-28-34(25)35-33(36-38(5)26-15-8-9-16-27(26)40(28)36)24(4)30(21-37-35)42-32-20-12-19-31(39(32)6)41-29-18-10-7-13-23(29)3;1-19(2)22-12-10-16-26-30(22)31-29(32-35(6)24-13-8-9-14-25(24)36(26)32)20(3)27(18-33-31)38-28-17-11-15-23(34(28)5)21(4)37-7/h9-19,21-22H,20H2,1-8H3;8-18,20-21H,19H2,1-7H3;7-20,22-23H,21H2,1-6H3;7-22H,1-6H3;8-19H,4H2,1-3,5-7H3/q5*+2
InChIKeyIQFRFYFKLQSXKE-UHFFFAOYSA-N
MW2779.54 g/mol
LogP36.60
Rot. Bonds25

About 3,21-dimethyl-4-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxy-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)methyl]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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[6-(1-methoxyethenyl)-1-methylpyridin-1-ium-2-yl]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-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxy-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)methyl]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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[6-(1-methoxyethenyl)-1-methylpyridin-1-ium-2-yl]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 157403353) has the molecular formula C180H177FN22O7+10 and a molecular weight of 2779.54 g/mol. Its IUPAC name is 3,21-dimethyl-4-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxy-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)methyl]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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[6-(1-methoxyethenyl)-1-methylpyridin-1-ium-2-yl]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 Name3,21-dimethyl-4-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxy-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)methyl]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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[6-(1-methoxyethenyl)-1-methylpyridin-1-ium-2-yl]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 CID157403353
Molecular FormulaC180H177FN22O7+10
Molecular Weight2779.54 g/mol
Exact Mass2777.41
IUPAC Name3,21-dimethyl-4-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxy-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)methyl]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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[6-(1-methoxyethenyl)-1-methylpyridin-1-ium-2-yl]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
SMILESC=C(OC)c1cccc(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)[n+]1C.Cc1c(Cc2cccc[n+]2C)cccc1Oc1cnc2c3c(C(C)C)cccc3n3c4ccccc4[n+](C)c3c2c1C.Cc1ccccc1Oc1cccc(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)[n+]1C.Cc1nc(C)c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)c(C)c1Cc1cccc[n+]1C.Cc1nc(F)c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)c(C)c1Cc1cccc[n+]1C
InChIInChI=1S/C38H39N5O.C37H36FN5O.C37H36N4O.C36H34N4O2.C32H32N4O2/c1-22(2)28-15-13-18-32-35(28)36-34(38-42(8)30-16-9-10-17-31(30)43(32)38)24(4)33(21-39-36)44-37-23(3)29(25(5)40-26(37)6)20-27-14-11-12-19-41(27)7;1-21(2)26-14-12-17-30-33(26)34-32(37-42(7)28-15-8-9-16-29(28)43(30)37)23(4)31(20-39-34)44-35-22(3)27(24(5)40-36(35)38)19-25-13-10-11-18-41(25)6;1-23(2)28-15-12-18-31-35(28)36-34(37-40(6)29-16-7-8-17-30(29)41(31)37)25(4)33(22-38-36)42-32-19-11-13-26(24(32)3)21-27-14-9-10-20-39(27)5;1-22(2)25-14-11-17-28-34(25)35-33(36-38(5)26-15-8-9-16-27(26)40(28)36)24(4)30(21-37-35)42-32-20-12-19-31(39(32)6)41-29-18-10-7-13-23(29)3;1-19(2)22-12-10-16-26-30(22)31-29(32-35(6)24-13-8-9-14-25(24)36(26)32)20(3)27(18-33-31)38-28-17-11-15-23(34(28)5)21(4)37-7/h9-19,21-22H,20H2,1-8H3;8-18,20-21H,19H2,1-7H3;7-20,22-23H,21H2,1-6H3;7-22H,1-6H3;8-19H,4H2,1-3,5-7H3/q5*+2
InChIKeyIQFRFYFKLQSXKE-UHFFFAOYSA-N
XLogP36.60
TPSA215.69 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002779.54
LogP ≤ 536.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,21-dimethyl-4-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxy-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)methyl]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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[6-(1-methoxyethenyl)-1-methylpyridin-1-ium-2-yl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,21-dimethyl-4-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxy-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)methyl]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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[6-(1-methoxyethenyl)-1-methylpyridin-1-ium-2-yl]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-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxy-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)methyl]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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[6-(1-methoxyethenyl)-1-methylpyridin-1-ium-2-yl]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 157403353) is 3,21-dimethyl-4-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxy-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)methyl]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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[6-(1-methoxyethenyl)-1-methylpyridin-1-ium-2-yl]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-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxy-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)methyl]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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[6-(1-methoxyethenyl)-1-methylpyridin-1-ium-2-yl]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-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxy-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)methyl]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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[6-(1-methoxyethenyl)-1-methylpyridin-1-ium-2-yl]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 C=C(OC)c1cccc(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)[n+]1C.Cc1c(Cc2cccc[n+]2C)cccc1Oc1cnc2c3c(C(C)C)cccc3n3c4ccccc4[n+](C)c3c2c1C.Cc1ccccc1Oc1cccc(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)[n+]1C.Cc1nc(C)c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)c(C)c1Cc1cccc[n+]1C.Cc1nc(F)c(Oc2cnc3c4c(C(C)C)cccc4n4c5ccccc5[n+](C)c4c3c2C)c(C)c1Cc1cccc[n+]1C.
What is the InChIKey of 3,21-dimethyl-4-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxy-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)methyl]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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[6-(1-methoxyethenyl)-1-methylpyridin-1-ium-2-yl]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 IQFRFYFKLQSXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N5O.C37H36FN5O.C37H36N4O.C36H34N4O2.C32H32N4O2/c1-22(2)28-15-13-18-32-35(28)36-34(38-42(8)30-16-9-10-17-31(30)43(32)38)24(4)33(21-39-36)44-37-23(3)29(25(5)40-26(37)6)20-27-14-11-12-19-41(27)7;1-21(2)26-14-12-17-30-33(26)34-32(37-42(7)28-15-8-9-16-29(28)43(30)37)23(4)31(20-39-34)44-35-22(3)27(24(5)40-36(35)38)19-25-13-10-11-18-41(25)6;1-23(2)28-15-12-18-31-35(28)36-34(37-40(6)29-16-7-8-17-30(29)41(31)37)25(4)33(22-38-36)42-32-19-11-13-26(24(32)3)21-27-14-9-10-20-39(27)5;1-22(2)25-14-11-17-28-34(25)35-33(36-38(5)26-15-8-9-16-27(26)40(28)36)24(4)30(21-37-35)42-32-20-12-19-31(39(32)6)41-29-18-10-7-13-23(29)3;1-19(2)22-12-10-16-26-30(22)31-29(32-35(6)24-13-8-9-14-25(24)36(26)32)20(3)27(18-33-31)38-28-17-11-15-23(34(28)5)21(4)37-7/h9-19,21-22H,20H2,1-8H3;8-18,20-21H,19H2,1-7H3;7-20,22-23H,21H2,1-6H3;7-22H,1-6H3;8-19H,4H2,1-3,5-7H3/q5*+2.
What are the key properties of 3,21-dimethyl-4-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxy-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)methyl]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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[6-(1-methoxyethenyl)-1-methylpyridin-1-ium-2-yl]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-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxy-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)methyl]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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[6-(1-methoxyethenyl)-1-methylpyridin-1-ium-2-yl]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 2779.54 g/mol, XLogP of 36.60, 25 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3,21-dimethyl-4-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxy-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)methyl]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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[(1-methylpyridin-1-ium-2-yl)methyl]-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-[6-(1-methoxyethenyl)-1-methylpyridin-1-ium-2-yl]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 157403353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).