5,8-dimethyl-11,17-di(propan-2-yl)-2,3,14-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;5,8-dimethyl-14,17-di(propan-2-yl)-2,3,11-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;3,21-dimethyl-6-propan-2-yl-9,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;3,21-dimethyl-12-propan-2-yl-16,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-16-propan-2-yl-12,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;5,8-dimethyl-3-propan-2-yl-2,17-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;1,12-dimethyl-5-propan-2-yl-[1,2,4]triazolo[1,5-f]phenanthridin-1-ium;(3S)-3,4,17-trimethyl-14-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),5,7(12),8,10,13,15-heptaene

C169H179N26+7 — CID 157211600

IUPAC5,8-dimethyl-11,17-di(propan-2-yl)-2,3,14-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;5,8-dimethyl-14,17-di(propan-2-yl)-2,3,11-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;3,21-dimethyl-6-propan-2-yl-9,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;3,21-dimethyl-12-propan-2-yl-16,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-16-propan-2-yl-12,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;5,8-dimethyl-3-propan-2-yl-2,17-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;1,12-dimethyl-5-propan-2-yl-[1,2,4]triazolo[1,5-f]phenanthridin-1-ium;(3S)-3,4,17-trimethyl-14-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),5,7(12),8,10,13,15-heptaene
SMILESCc1ccc(C(C)C)c2c1N1C(=CN(C)[C@@H]1C)c1cccnc1-2.Cc1ccc(C(C)C)c2c3nccc(C(C)C)c3n3nc[n+](C)c3c12.Cc1ccc(C(C)C)c2c3ncccc3c3c4ccccc4n(C)[n+]3c12.Cc1cccc2c3cccc(C(C)C)c3c3c4ncccc4n(C)[n+]3c12.Cc1cccc2c3cccc(C(C)C)c3n3nc[n+](C)c3c12.Cc1cccc2c3cccnc3c3c4c(C(C)C)cccc4n(C)[n+]3c12.Cc1cccc2c3cccnc3n3c(C(C)C)c[n+](C)c3c12.Cc1ccnc2c3c(C(C)C)ccc(C(C)C)c3n3nc[n+](C)c3c12
InChIInChI=1S/3C23H22N3.2C21H25N4.C20H23N3.2C19H20N3/c1-14(2)16-9-6-10-17-18-11-5-8-15(3)22(18)26-23(20(16)17)21-19(25(26)4)12-7-13-24-21;1-14(2)16-9-6-12-19-20(16)23-21-17(11-7-13-24-21)18-10-5-8-15(3)22(18)26(23)25(19)4;1-14(2)16-12-11-15(3)22-20(16)21-18(9-7-13-24-21)23-17-8-5-6-10-19(17)25(4)26(22)23;1-12(2)15-7-8-16(13(3)4)20-18(15)19-17(14(5)9-10-22-19)21-24(6)11-23-25(20)21;1-12(2)15-8-7-14(5)17-18(15)19-20(16(13(3)4)9-10-22-19)25-21(17)24(6)11-23-25;1-12(2)15-9-8-13(3)20-18(15)19-16(7-6-10-21-19)17-11-22(5)14(4)23(17)20;1-12(2)14-8-6-10-16-15-9-5-7-13(3)17(15)19-21(4)11-20-22(19)18(14)16;1-12(2)16-11-21(4)19-17-13(3)7-5-8-14(17)15-9-6-10-20-18(15)22(16)19/h3*5-14H,1-4H3;2*7-13H,1-6H3;6-12,14H,1-5H3;2*5-12H,1-4H3/q5*+1;;2*+1/t;;;;;14-;;/m.....0../s1
InChIKeyRBBDNCMTUGVXPQ-POAFEQKXSA-N
MW2574.47 g/mol
LogP36.37
Rot. Bonds10

About 5,8-dimethyl-11,17-di(propan-2-yl)-2,3,14-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;5,8-dimethyl-14,17-di(propan-2-yl)-2,3,11-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;3,21-dimethyl-6-propan-2-yl-9,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;3,21-dimethyl-12-propan-2-yl-16,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-16-propan-2-yl-12,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;5,8-dimethyl-3-propan-2-yl-2,17-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;1,12-dimethyl-5-propan-2-yl-[1,2,4]triazolo[1,5-f]phenanthridin-1-ium;(3S)-3,4,17-trimethyl-14-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),5,7(12),8,10,13,15-heptaene

5,8-dimethyl-11,17-di(propan-2-yl)-2,3,14-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;5,8-dimethyl-14,17-di(propan-2-yl)-2,3,11-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;3,21-dimethyl-6-propan-2-yl-9,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;3,21-dimethyl-12-propan-2-yl-16,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-16-propan-2-yl-12,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;5,8-dimethyl-3-propan-2-yl-2,17-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;1,12-dimethyl-5-propan-2-yl-[1,2,4]triazolo[1,5-f]phenanthridin-1-ium;(3S)-3,4,17-trimethyl-14-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),5,7(12),8,10,13,15-heptaene (PubChem CID 157211600) has the molecular formula C169H179N26+7 and a molecular weight of 2574.47 g/mol. Its IUPAC name is 5,8-dimethyl-11,17-di(propan-2-yl)-2,3,14-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;5,8-dimethyl-14,17-di(propan-2-yl)-2,3,11-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;3,21-dimethyl-6-propan-2-yl-9,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;3,21-dimethyl-12-propan-2-yl-16,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-16-propan-2-yl-12,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;5,8-dimethyl-3-propan-2-yl-2,17-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;1,12-dimethyl-5-propan-2-yl-[1,2,4]triazolo[1,5-f]phenanthridin-1-ium;(3S)-3,4,17-trimethyl-14-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),5,7(12),8,10,13,15-heptaene.

Molecular Properties

Compound Name5,8-dimethyl-11,17-di(propan-2-yl)-2,3,14-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;5,8-dimethyl-14,17-di(propan-2-yl)-2,3,11-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;3,21-dimethyl-6-propan-2-yl-9,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;3,21-dimethyl-12-propan-2-yl-16,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-16-propan-2-yl-12,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;5,8-dimethyl-3-propan-2-yl-2,17-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;1,12-dimethyl-5-propan-2-yl-[1,2,4]triazolo[1,5-f]phenanthridin-1-ium;(3S)-3,4,17-trimethyl-14-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),5,7(12),8,10,13,15-heptaene
PubChem CID157211600
Molecular FormulaC169H179N26+7
Molecular Weight2574.47 g/mol
Exact Mass2572.48
IUPAC Name5,8-dimethyl-11,17-di(propan-2-yl)-2,3,14-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;5,8-dimethyl-14,17-di(propan-2-yl)-2,3,11-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;3,21-dimethyl-6-propan-2-yl-9,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;3,21-dimethyl-12-propan-2-yl-16,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-16-propan-2-yl-12,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;5,8-dimethyl-3-propan-2-yl-2,17-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;1,12-dimethyl-5-propan-2-yl-[1,2,4]triazolo[1,5-f]phenanthridin-1-ium;(3S)-3,4,17-trimethyl-14-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),5,7(12),8,10,13,15-heptaene
SMILESCc1ccc(C(C)C)c2c1N1C(=CN(C)[C@@H]1C)c1cccnc1-2.Cc1ccc(C(C)C)c2c3nccc(C(C)C)c3n3nc[n+](C)c3c12.Cc1ccc(C(C)C)c2c3ncccc3c3c4ccccc4n(C)[n+]3c12.Cc1cccc2c3cccc(C(C)C)c3c3c4ncccc4n(C)[n+]3c12.Cc1cccc2c3cccc(C(C)C)c3n3nc[n+](C)c3c12.Cc1cccc2c3cccnc3c3c4c(C(C)C)cccc4n(C)[n+]3c12.Cc1cccc2c3cccnc3n3c(C(C)C)c[n+](C)c3c12.Cc1ccnc2c3c(C(C)C)ccc(C(C)C)c3n3nc[n+](C)c3c12
InChIInChI=1S/3C23H22N3.2C21H25N4.C20H23N3.2C19H20N3/c1-14(2)16-9-6-10-17-18-11-5-8-15(3)22(18)26-23(20(16)17)21-19(25(26)4)12-7-13-24-21;1-14(2)16-9-6-12-19-20(16)23-21-17(11-7-13-24-21)18-10-5-8-15(3)22(18)26(23)25(19)4;1-14(2)16-12-11-15(3)22-20(16)21-18(9-7-13-24-21)23-17-8-5-6-10-19(17)25(4)26(22)23;1-12(2)15-7-8-16(13(3)4)20-18(15)19-17(14(5)9-10-22-19)21-24(6)11-23-25(20)21;1-12(2)15-8-7-14(5)17-18(15)19-20(16(13(3)4)9-10-22-19)25-21(17)24(6)11-23-25;1-12(2)15-9-8-13(3)20-18(15)19-16(7-6-10-21-19)17-11-22(5)14(4)23(17)20;1-12(2)14-8-6-10-16-15-9-5-7-13(3)17(15)19-21(4)11-20-22(19)18(14)16;1-12(2)16-11-21(4)19-17-13(3)7-5-8-14(17)15-9-6-10-20-18(15)22(16)19/h3*5-14H,1-4H3;2*7-13H,1-6H3;6-12,14H,1-5H3;2*5-12H,1-4H3/q5*+1;;2*+1/t;;;;;14-;;/m.....0../s1
InChIKeyRBBDNCMTUGVXPQ-POAFEQKXSA-N
XLogP36.37
TPSA195.63 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002574.47
LogP ≤ 536.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5,8-dimethyl-11,17-di(propan-2-yl)-2,3,14-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;5,8-dimethyl-14,17-di(propan-2-yl)-2,3,11-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;3,21-dimethyl-6-propan-2-yl-9,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;3,21-dimethyl-12-propan-2-yl-16,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-16-propan-2-yl-12,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;5,8-dimethyl-3-propan-2-yl-2,17-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;1,12-dimethyl-5-propan-2-yl-[1,2,4]triazolo[1,5-f]phenanthridin-1-ium;(3S)-3,4,17-trimethyl-14-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),5,7(12),8,10,13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-11,17-di(propan-2-yl)-2,3,14-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;5,8-dimethyl-14,17-di(propan-2-yl)-2,3,11-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;3,21-dimethyl-6-propan-2-yl-9,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;3,21-dimethyl-12-propan-2-yl-16,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-16-propan-2-yl-12,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;5,8-dimethyl-3-propan-2-yl-2,17-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;1,12-dimethyl-5-propan-2-yl-[1,2,4]triazolo[1,5-f]phenanthridin-1-ium;(3S)-3,4,17-trimethyl-14-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),5,7(12),8,10,13,15-heptaene?
The IUPAC name of 5,8-dimethyl-11,17-di(propan-2-yl)-2,3,14-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;5,8-dimethyl-14,17-di(propan-2-yl)-2,3,11-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;3,21-dimethyl-6-propan-2-yl-9,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;3,21-dimethyl-12-propan-2-yl-16,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-16-propan-2-yl-12,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;5,8-dimethyl-3-propan-2-yl-2,17-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;1,12-dimethyl-5-propan-2-yl-[1,2,4]triazolo[1,5-f]phenanthridin-1-ium;(3S)-3,4,17-trimethyl-14-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),5,7(12),8,10,13,15-heptaene (CID 157211600) is 5,8-dimethyl-11,17-di(propan-2-yl)-2,3,14-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;5,8-dimethyl-14,17-di(propan-2-yl)-2,3,11-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;3,21-dimethyl-6-propan-2-yl-9,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;3,21-dimethyl-12-propan-2-yl-16,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-16-propan-2-yl-12,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;5,8-dimethyl-3-propan-2-yl-2,17-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;1,12-dimethyl-5-propan-2-yl-[1,2,4]triazolo[1,5-f]phenanthridin-1-ium;(3S)-3,4,17-trimethyl-14-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),5,7(12),8,10,13,15-heptaene.
What is the SMILES notation for 5,8-dimethyl-11,17-di(propan-2-yl)-2,3,14-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;5,8-dimethyl-14,17-di(propan-2-yl)-2,3,11-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;3,21-dimethyl-6-propan-2-yl-9,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;3,21-dimethyl-12-propan-2-yl-16,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-16-propan-2-yl-12,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;5,8-dimethyl-3-propan-2-yl-2,17-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;1,12-dimethyl-5-propan-2-yl-[1,2,4]triazolo[1,5-f]phenanthridin-1-ium;(3S)-3,4,17-trimethyl-14-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),5,7(12),8,10,13,15-heptaene?
The canonical SMILES for 5,8-dimethyl-11,17-di(propan-2-yl)-2,3,14-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;5,8-dimethyl-14,17-di(propan-2-yl)-2,3,11-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;3,21-dimethyl-6-propan-2-yl-9,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;3,21-dimethyl-12-propan-2-yl-16,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-16-propan-2-yl-12,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;5,8-dimethyl-3-propan-2-yl-2,17-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;1,12-dimethyl-5-propan-2-yl-[1,2,4]triazolo[1,5-f]phenanthridin-1-ium;(3S)-3,4,17-trimethyl-14-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),5,7(12),8,10,13,15-heptaene is Cc1ccc(C(C)C)c2c1N1C(=CN(C)[C@@H]1C)c1cccnc1-2.Cc1ccc(C(C)C)c2c3nccc(C(C)C)c3n3nc[n+](C)c3c12.Cc1ccc(C(C)C)c2c3ncccc3c3c4ccccc4n(C)[n+]3c12.Cc1cccc2c3cccc(C(C)C)c3c3c4ncccc4n(C)[n+]3c12.Cc1cccc2c3cccc(C(C)C)c3n3nc[n+](C)c3c12.Cc1cccc2c3cccnc3c3c4c(C(C)C)cccc4n(C)[n+]3c12.Cc1cccc2c3cccnc3n3c(C(C)C)c[n+](C)c3c12.Cc1ccnc2c3c(C(C)C)ccc(C(C)C)c3n3nc[n+](C)c3c12.
What is the InChIKey of 5,8-dimethyl-11,17-di(propan-2-yl)-2,3,14-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;5,8-dimethyl-14,17-di(propan-2-yl)-2,3,11-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;3,21-dimethyl-6-propan-2-yl-9,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;3,21-dimethyl-12-propan-2-yl-16,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-16-propan-2-yl-12,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;5,8-dimethyl-3-propan-2-yl-2,17-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;1,12-dimethyl-5-propan-2-yl-[1,2,4]triazolo[1,5-f]phenanthridin-1-ium;(3S)-3,4,17-trimethyl-14-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),5,7(12),8,10,13,15-heptaene?
The InChIKey is RBBDNCMTUGVXPQ-POAFEQKXSA-N. The full InChI is InChI=1S/3C23H22N3.2C21H25N4.C20H23N3.2C19H20N3/c1-14(2)16-9-6-10-17-18-11-5-8-15(3)22(18)26-23(20(16)17)21-19(25(26)4)12-7-13-24-21;1-14(2)16-9-6-12-19-20(16)23-21-17(11-7-13-24-21)18-10-5-8-15(3)22(18)26(23)25(19)4;1-14(2)16-12-11-15(3)22-20(16)21-18(9-7-13-24-21)23-17-8-5-6-10-19(17)25(4)26(22)23;1-12(2)15-7-8-16(13(3)4)20-18(15)19-17(14(5)9-10-22-19)21-24(6)11-23-25(20)21;1-12(2)15-8-7-14(5)17-18(15)19-20(16(13(3)4)9-10-22-19)25-21(17)24(6)11-23-25;1-12(2)15-9-8-13(3)20-18(15)19-16(7-6-10-21-19)17-11-22(5)14(4)23(17)20;1-12(2)14-8-6-10-16-15-9-5-7-13(3)17(15)19-21(4)11-20-22(19)18(14)16;1-12(2)16-11-21(4)19-17-13(3)7-5-8-14(17)15-9-6-10-20-18(15)22(16)19/h3*5-14H,1-4H3;2*7-13H,1-6H3;6-12,14H,1-5H3;2*5-12H,1-4H3/q5*+1;;2*+1/t;;;;;14-;;/m.....0../s1.
What are the key properties of 5,8-dimethyl-11,17-di(propan-2-yl)-2,3,14-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;5,8-dimethyl-14,17-di(propan-2-yl)-2,3,11-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;3,21-dimethyl-6-propan-2-yl-9,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;3,21-dimethyl-12-propan-2-yl-16,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-16-propan-2-yl-12,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;5,8-dimethyl-3-propan-2-yl-2,17-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;1,12-dimethyl-5-propan-2-yl-[1,2,4]triazolo[1,5-f]phenanthridin-1-ium;(3S)-3,4,17-trimethyl-14-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),5,7(12),8,10,13,15-heptaene?
5,8-dimethyl-11,17-di(propan-2-yl)-2,3,14-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;5,8-dimethyl-14,17-di(propan-2-yl)-2,3,11-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;3,21-dimethyl-6-propan-2-yl-9,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;3,21-dimethyl-12-propan-2-yl-16,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-16-propan-2-yl-12,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;5,8-dimethyl-3-propan-2-yl-2,17-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;1,12-dimethyl-5-propan-2-yl-[1,2,4]triazolo[1,5-f]phenanthridin-1-ium;(3S)-3,4,17-trimethyl-14-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),5,7(12),8,10,13,15-heptaene has a molecular weight of 2574.47 g/mol, XLogP of 36.37, 10 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-11,17-di(propan-2-yl)-2,3,14-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;5,8-dimethyl-14,17-di(propan-2-yl)-2,3,11-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene;3,21-dimethyl-6-propan-2-yl-9,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;3,21-dimethyl-12-propan-2-yl-16,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15(20),16,18-decaene;3,21-dimethyl-16-propan-2-yl-12,21-diaza-1-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene;5,8-dimethyl-3-propan-2-yl-2,17-diaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;1,12-dimethyl-5-propan-2-yl-[1,2,4]triazolo[1,5-f]phenanthridin-1-ium;(3S)-3,4,17-trimethyl-14-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),5,7(12),8,10,13,15-heptaene is sourced from PubChem (CID 157211600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).