11-(2,6-dimethylphenyl)-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;3,17-dimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,17-tetramethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,17-trimethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,17-trimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene

C104H110N15+5 — CID 158037983

IUPAC11-(2,6-dimethylphenyl)-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;3,17-dimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,17-tetramethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,17-trimethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,17-trimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
SMILESCc1c(C)n(C)[n+]2c1c1ccccc1c1nc(C(C)C)cc(C)c12.Cc1c[n+](C)n2c1c1ccccc1c1nc(C(C)C)cc(C)c12.Cc1cc(C(C)C)nc2c3ccccc3c3cc(C)n(C)[n+]3c12.Cc1cc(C(C)C)nc2c3ccccc3c3cc[n+](C)n3c12.Cc1cccc(C)c1-c1cccc2c1c1nccc(C)c1n1c2cc[n+]1C
InChIInChI=1S/C24H22N3.C21H24N3.2C20H22N3.C19H20N3/c1-15-7-5-8-16(2)21(15)19-10-6-9-18-20-12-14-26(4)27(20)24-17(3)11-13-25-23(24)22(18)19;1-12(2)18-11-13(3)20-19(22-18)16-9-7-8-10-17(16)21-14(4)15(5)23(6)24(20)21;1-12(2)17-10-13(3)20-18(21-17)15-8-6-7-9-16(15)19-14(4)11-22(5)23(19)20;1-12(2)17-10-13(3)20-19(21-17)16-9-7-6-8-15(16)18-11-14(4)22(5)23(18)20;1-12(2)16-11-13(3)19-18(20-16)15-8-6-5-7-14(15)17-9-10-21(4)22(17)19/h5-14H,1-4H3;7-12H,1-6H3;2*6-12H,1-5H3;5-12H,1-4H3/q5*+1
InChIKeyYSRRVMOWUWRORK-UHFFFAOYSA-N
MW1570.13 g/mol
LogP21.88
Rot. Bonds5

About 11-(2,6-dimethylphenyl)-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;3,17-dimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,17-tetramethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,17-trimethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,17-trimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene

11-(2,6-dimethylphenyl)-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;3,17-dimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,17-tetramethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,17-trimethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,17-trimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene (PubChem CID 158037983) has the molecular formula C104H110N15+5 and a molecular weight of 1570.13 g/mol. Its IUPAC name is 11-(2,6-dimethylphenyl)-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;3,17-dimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,17-tetramethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,17-trimethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,17-trimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene.

Molecular Properties

Compound Name11-(2,6-dimethylphenyl)-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;3,17-dimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,17-tetramethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,17-trimethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,17-trimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
PubChem CID158037983
Molecular FormulaC104H110N15+5
Molecular Weight1570.13 g/mol
Exact Mass1568.90
IUPAC Name11-(2,6-dimethylphenyl)-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;3,17-dimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,17-tetramethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,17-trimethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,17-trimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
SMILESCc1c(C)n(C)[n+]2c1c1ccccc1c1nc(C(C)C)cc(C)c12.Cc1c[n+](C)n2c1c1ccccc1c1nc(C(C)C)cc(C)c12.Cc1cc(C(C)C)nc2c3ccccc3c3cc(C)n(C)[n+]3c12.Cc1cc(C(C)C)nc2c3ccccc3c3cc[n+](C)n3c12.Cc1cccc(C)c1-c1cccc2c1c1nccc(C)c1n1c2cc[n+]1C
InChIInChI=1S/C24H22N3.C21H24N3.2C20H22N3.C19H20N3/c1-15-7-5-8-16(2)21(15)19-10-6-9-18-20-12-14-26(4)27(20)24-17(3)11-13-25-23(24)22(18)19;1-12(2)18-11-13(3)20-19(22-18)16-9-7-8-10-17(16)21-14(4)15(5)23(6)24(20)21;1-12(2)17-10-13(3)20-18(21-17)15-8-6-7-9-16(15)19-14(4)11-22(5)23(19)20;1-12(2)17-10-13(3)20-19(21-17)16-9-7-6-8-15(16)18-11-14(4)22(5)23(18)20;1-12(2)16-11-13(3)19-18(20-16)15-8-6-5-7-14(15)17-9-10-21(4)22(17)19/h5-14H,1-4H3;7-12H,1-6H3;2*6-12H,1-5H3;5-12H,1-4H3/q5*+1
InChIKeyYSRRVMOWUWRORK-UHFFFAOYSA-N
XLogP21.88
TPSA107.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001570.13
LogP ≤ 521.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 11-(2,6-dimethylphenyl)-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;3,17-dimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,17-tetramethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,17-trimethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,17-trimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2,6-dimethylphenyl)-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;3,17-dimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,17-tetramethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,17-trimethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,17-trimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?
The IUPAC name of 11-(2,6-dimethylphenyl)-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;3,17-dimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,17-tetramethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,17-trimethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,17-trimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene (CID 158037983) is 11-(2,6-dimethylphenyl)-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;3,17-dimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,17-tetramethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,17-trimethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,17-trimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene.
What is the SMILES notation for 11-(2,6-dimethylphenyl)-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;3,17-dimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,17-tetramethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,17-trimethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,17-trimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?
The canonical SMILES for 11-(2,6-dimethylphenyl)-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;3,17-dimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,17-tetramethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,17-trimethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,17-trimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene is Cc1c(C)n(C)[n+]2c1c1ccccc1c1nc(C(C)C)cc(C)c12.Cc1c[n+](C)n2c1c1ccccc1c1nc(C(C)C)cc(C)c12.Cc1cc(C(C)C)nc2c3ccccc3c3cc(C)n(C)[n+]3c12.Cc1cc(C(C)C)nc2c3ccccc3c3cc[n+](C)n3c12.Cc1cccc(C)c1-c1cccc2c1c1nccc(C)c1n1c2cc[n+]1C.
What is the InChIKey of 11-(2,6-dimethylphenyl)-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;3,17-dimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,17-tetramethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,17-trimethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,17-trimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?
The InChIKey is YSRRVMOWUWRORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N3.C21H24N3.2C20H22N3.C19H20N3/c1-15-7-5-8-16(2)21(15)19-10-6-9-18-20-12-14-26(4)27(20)24-17(3)11-13-25-23(24)22(18)19;1-12(2)18-11-13(3)20-19(22-18)16-9-7-8-10-17(16)21-14(4)15(5)23(6)24(20)21;1-12(2)17-10-13(3)20-18(21-17)15-8-6-7-9-16(15)19-14(4)11-22(5)23(19)20;1-12(2)17-10-13(3)20-19(21-17)16-9-7-6-8-15(16)18-11-14(4)22(5)23(18)20;1-12(2)16-11-13(3)19-18(20-16)15-8-6-5-7-14(15)17-9-10-21(4)22(17)19/h5-14H,1-4H3;7-12H,1-6H3;2*6-12H,1-5H3;5-12H,1-4H3/q5*+1.
What are the key properties of 11-(2,6-dimethylphenyl)-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;3,17-dimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,17-tetramethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,17-trimethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,17-trimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?
11-(2,6-dimethylphenyl)-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;3,17-dimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,17-tetramethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,17-trimethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,17-trimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene has a molecular weight of 1570.13 g/mol, XLogP of 21.88, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-dimethylphenyl)-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;3,17-dimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene;3,4,5,17-tetramethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,4,17-trimethyl-15-propan-2-yl-3,14-diaza-2-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaene;3,5,17-trimethyl-15-propan-2-yl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene is sourced from PubChem (CID 158037983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).