6,9-dimethyl-18-phenyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9,15-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15,18-tetramethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene

C101H91F3N15O+5 — CID 161277484

IUPAC6,9-dimethyl-18-phenyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9,15-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15,18-tetramethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene
SMILESCOc1ccc(C)c2c3ccc[n+](C)c3c3c(C)ncnc3c12.Cc1ccc(C(C)C)c2c3ncnc(C)c3c3c(ccc[n+]3C)c12.Cc1ccc(C(F)(F)F)c2c3ncnc(C)c3c3c(ccc[n+]3C)c12.Cc1ccc(C)c2c3ncnc(C)c3c3c(ccc[n+]3C)c12.Cc1ncnc2c3c(-c4ccccc4)cccc3c3ccc[n+](C)c3c12
InChIInChI=1S/C23H18N3.C21H22N3.C19H15F3N3.C19H18N3O.C19H18N3/c1-15-20-22(25-14-24-15)21-17(16-8-4-3-5-9-16)10-6-11-18(21)19-12-7-13-26(2)23(19)20;1-12(2)15-9-8-13(3)17-16-7-6-10-24(5)21(16)18-14(4)22-11-23-20(18)19(15)17;1-10-6-7-13(19(20,21)22)16-14(10)12-5-4-8-25(3)18(12)15-11(2)23-9-24-17(15)16;1-11-7-8-14(23-4)17-15(11)13-6-5-9-22(3)19(13)16-12(2)20-10-21-18(16)17;1-11-7-8-12(2)16-15(11)14-6-5-9-22(4)19(14)17-13(3)20-10-21-18(16)17/h3-14H,1-2H3;6-12H,1-5H3;4-9H,1-3H3;5-10H,1-4H3;5-10H,1-4H3/q5*+1
InChIKeyJGBARZNIQZQTBA-UHFFFAOYSA-N
MW1587.94 g/mol
LogP20.71
Rot. Bonds3

About 6,9-dimethyl-18-phenyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9,15-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15,18-tetramethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene

6,9-dimethyl-18-phenyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9,15-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15,18-tetramethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene (PubChem CID 161277484) has the molecular formula C101H91F3N15O+5 and a molecular weight of 1587.94 g/mol. Its IUPAC name is 6,9-dimethyl-18-phenyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9,15-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15,18-tetramethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene.

Molecular Properties

Compound Name6,9-dimethyl-18-phenyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9,15-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15,18-tetramethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene
PubChem CID161277484
Molecular FormulaC101H91F3N15O+5
Molecular Weight1587.94 g/mol
Exact Mass1586.75
IUPAC Name6,9-dimethyl-18-phenyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9,15-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15,18-tetramethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene
SMILESCOc1ccc(C)c2c3ccc[n+](C)c3c3c(C)ncnc3c12.Cc1ccc(C(C)C)c2c3ncnc(C)c3c3c(ccc[n+]3C)c12.Cc1ccc(C(F)(F)F)c2c3ncnc(C)c3c3c(ccc[n+]3C)c12.Cc1ccc(C)c2c3ncnc(C)c3c3c(ccc[n+]3C)c12.Cc1ncnc2c3c(-c4ccccc4)cccc3c3ccc[n+](C)c3c12
InChIInChI=1S/C23H18N3.C21H22N3.C19H15F3N3.C19H18N3O.C19H18N3/c1-15-20-22(25-14-24-15)21-17(16-8-4-3-5-9-16)10-6-11-18(21)19-12-7-13-26(2)23(19)20;1-12(2)15-9-8-13(3)17-16-7-6-10-24(5)21(16)18-14(4)22-11-23-20(18)19(15)17;1-10-6-7-13(19(20,21)22)16-14(10)12-5-4-8-25(3)18(12)15-11(2)23-9-24-17(15)16;1-11-7-8-14(23-4)17-15(11)13-6-5-9-22(3)19(13)16-12(2)20-10-21-18(16)17;1-11-7-8-12(2)16-15(11)14-6-5-9-22(4)19(14)17-13(3)20-10-21-18(16)17/h3-14H,1-2H3;6-12H,1-5H3;4-9H,1-3H3;5-10H,1-4H3;5-10H,1-4H3/q5*+1
InChIKeyJGBARZNIQZQTBA-UHFFFAOYSA-N
XLogP20.71
TPSA157.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001587.94
LogP ≤ 520.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6,9-dimethyl-18-phenyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9,15-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15,18-tetramethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,9-dimethyl-18-phenyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9,15-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15,18-tetramethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene?
The IUPAC name of 6,9-dimethyl-18-phenyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9,15-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15,18-tetramethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene (CID 161277484) is 6,9-dimethyl-18-phenyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9,15-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15,18-tetramethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene.
What is the SMILES notation for 6,9-dimethyl-18-phenyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9,15-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15,18-tetramethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene?
The canonical SMILES for 6,9-dimethyl-18-phenyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9,15-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15,18-tetramethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene is COc1ccc(C)c2c3ccc[n+](C)c3c3c(C)ncnc3c12.Cc1ccc(C(C)C)c2c3ncnc(C)c3c3c(ccc[n+]3C)c12.Cc1ccc(C(F)(F)F)c2c3ncnc(C)c3c3c(ccc[n+]3C)c12.Cc1ccc(C)c2c3ncnc(C)c3c3c(ccc[n+]3C)c12.Cc1ncnc2c3c(-c4ccccc4)cccc3c3ccc[n+](C)c3c12.
What is the InChIKey of 6,9-dimethyl-18-phenyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9,15-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15,18-tetramethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene?
The InChIKey is JGBARZNIQZQTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N3.C21H22N3.C19H15F3N3.C19H18N3O.C19H18N3/c1-15-20-22(25-14-24-15)21-17(16-8-4-3-5-9-16)10-6-11-18(21)19-12-7-13-26(2)23(19)20;1-12(2)15-9-8-13(3)17-16-7-6-10-24(5)21(16)18-14(4)22-11-23-20(18)19(15)17;1-10-6-7-13(19(20,21)22)16-14(10)12-5-4-8-25(3)18(12)15-11(2)23-9-24-17(15)16;1-11-7-8-14(23-4)17-15(11)13-6-5-9-22(3)19(13)16-12(2)20-10-21-18(16)17;1-11-7-8-12(2)16-15(11)14-6-5-9-22(4)19(14)17-13(3)20-10-21-18(16)17/h3-14H,1-2H3;6-12H,1-5H3;4-9H,1-3H3;5-10H,1-4H3;5-10H,1-4H3/q5*+1.
What are the key properties of 6,9-dimethyl-18-phenyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9,15-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15,18-tetramethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene?
6,9-dimethyl-18-phenyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9,15-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15,18-tetramethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene has a molecular weight of 1587.94 g/mol, XLogP of 20.71, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethyl-18-phenyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9,15-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15,18-tetramethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;6,9,15-trimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene is sourced from PubChem (CID 161277484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).