2,7-dimethyl-8-(14-methyl-14-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaen-15-yl)-[1]benzofuro[2,3-b]pyridine;15,17-dimethyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2,3,5-trimethylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene

C133H105N5O+4 — CID 157049855

About 2,7-dimethyl-8-(14-methyl-14-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaen-15-yl)-[1]benzofuro[2,3-b]pyridine;15,17-dimethyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2,3,5-trimethylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene

2,7-dimethyl-8-(14-methyl-14-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaen-15-yl)-[1]benzofuro[2,3-b]pyridine;15,17-dimethyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2,3,5-trimethylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene (PubChem CID 157049855) has the molecular formula C133H105N5O+4 and a molecular weight of 1789.34 g/mol. Its IUPAC name is 2,7-dimethyl-8-(14-methyl-14-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaen-15-yl)-[1]benzofuro[2,3-b]pyridine;15,17-dimethyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2,3,5-trimethylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene.

Molecular Properties

• Compound Name: 2,7-dimethyl-8-(14-methyl-14-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaen-15-yl)-[1]benzofuro[2,3-b]pyridine;15,17-dimethyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2,3,5-trimethylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene
• PubChem CID: 157049855
• Molecular Formula: C133H105N5O+4
• Molecular Weight: 1789.34 g/mol
• Exact Mass: 1787.83
• IUPAC Name: 2,7-dimethyl-8-(14-methyl-14-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaen-15-yl)-[1]benzofuro[2,3-b]pyridine;15,17-dimethyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2,3,5-trimethylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene
• SMILES: Cc1cc(C)c(C)c(-c2c3c(cc[n+]2C)C2c4ccccc4C3c3cc4ccccc4cc32)c1.Cc1ccc2c(n1)oc1c(-c3ccc4c([n+]3C)C3c5ccccc5C4c4cc5ccccc5cc43)c(C)ccc12.Cc1ccccc1-c1c2c(c(C)c[n+]1C)C1c3ccccc3C2c2cc3ccccc3cc21.Cc1ccccc1-c1c2c(cc[n+]1C)C1c3ccccc3C2c2cc3ccccc3cc21
• InChI: InChI=1S/C37H27N2O.C33H28N.C32H26N.C31H24N/c1-20-12-14-26-27-15-13-21(2)38-37(27)40-36(26)32(20)31-17-16-28-33-24-10-6-7-11-25(24)34(35(28)39(31)3)30-19-23-9-5-4-8-22(23)18-29(30)33;1-19-15-20(2)21(3)27(16-19)33-32-26(13-14-34(33)4)30-24-11-7-8-12-25(24)31(32)29-18-23-10-6-5-9-22(23)17-28(29)30;1-19-10-4-7-13-23(19)32-31-28(20(2)18-33(32)3)29-24-14-8-9-15-25(24)30(31)27-17-22-12-6-5-11-21(22)16-26(27)29;1-19-9-3-6-12-22(19)31-30-25(15-16-32(31)2)28-23-13-7-8-14-24(23)29(30)27-18-21-11-5-4-10-20(21)17-26(27)28/h4-19,33-34H,1-3H3;5-18,30-31H,1-4H3;4-18,29-30H,1-3H3;3-18,28-29H,1-2H3/q4*+1
• InChIKey: CQTCAIMTRRLZSW-UHFFFAOYSA-N
• XLogP: 29.04
• TPSA: 41.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1789.34
LogP ≤ 5	29.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-8-(14-methyl-14-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaen-15-yl)-[1]benzofuro[2,3-b]pyridine;15,17-dimethyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2,3,5-trimethylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene?

The IUPAC name of 2,7-dimethyl-8-(14-methyl-14-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaen-15-yl)-[1]benzofuro[2,3-b]pyridine;15,17-dimethyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2,3,5-trimethylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene (CID 157049855) is 2,7-dimethyl-8-(14-methyl-14-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaen-15-yl)-[1]benzofuro[2,3-b]pyridine;15,17-dimethyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2,3,5-trimethylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene.

What is the SMILES notation for 2,7-dimethyl-8-(14-methyl-14-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaen-15-yl)-[1]benzofuro[2,3-b]pyridine;15,17-dimethyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2,3,5-trimethylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene?

The canonical SMILES for 2,7-dimethyl-8-(14-methyl-14-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaen-15-yl)-[1]benzofuro[2,3-b]pyridine;15,17-dimethyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2,3,5-trimethylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene is Cc1cc(C)c(C)c(-c2c3c(cc[n+]2C)C2c4ccccc4C3c3cc4ccccc4cc32)c1.Cc1ccc2c(n1)oc1c(-c3ccc4c([n+]3C)C3c5ccccc5C4c4cc5ccccc5cc43)c(C)ccc12.Cc1ccccc1-c1c2c(c(C)c[n+]1C)C1c3ccccc3C2c2cc3ccccc3cc21.Cc1ccccc1-c1c2c(cc[n+]1C)C1c3ccccc3C2c2cc3ccccc3cc21.

What is the InChIKey of 2,7-dimethyl-8-(14-methyl-14-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaen-15-yl)-[1]benzofuro[2,3-b]pyridine;15,17-dimethyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2,3,5-trimethylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene?

The InChIKey is CQTCAIMTRRLZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N2O.C33H28N.C32H26N.C31H24N/c1-20-12-14-26-27-15-13-21(2)38-37(27)40-36(26)32(20)31-17-16-28-33-24-10-6-7-11-25(24)34(35(28)39(31)3)30-19-23-9-5-4-8-22(23)18-29(30)33;1-19-15-20(2)21(3)27(16-19)33-32-26(13-14-34(33)4)30-24-11-7-8-12-25(24)31(32)29-18-23-10-6-5-9-22(23)17-28(29)30;1-19-10-4-7-13-23(19)32-31-28(20(2)18-33(32)3)29-24-14-8-9-15-25(24)30(31)27-17-22-12-6-5-11-21(22)16-26(27)29;1-19-9-3-6-12-22(19)31-30-25(15-16-32(31)2)28-23-13-7-8-14-24(23)29(30)27-18-21-11-5-4-10-20(21)17-26(27)28/h4-19,33-34H,1-3H3;5-18,30-31H,1-4H3;4-18,29-30H,1-3H3;3-18,28-29H,1-2H3/q4*+1.

What are the key properties of 2,7-dimethyl-8-(14-methyl-14-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaen-15-yl)-[1]benzofuro[2,3-b]pyridine;15,17-dimethyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2,3,5-trimethylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene?

2,7-dimethyl-8-(14-methyl-14-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaen-15-yl)-[1]benzofuro[2,3-b]pyridine;15,17-dimethyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2,3,5-trimethylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene has a molecular weight of 1789.34 g/mol, XLogP of 29.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dimethyl-8-(14-methyl-14-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaen-15-yl)-[1]benzofuro[2,3-b]pyridine;15,17-dimethyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2-methylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene;15-methyl-14-(2,3,5-trimethylphenyl)-15-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13(18),14,16,19,21,23-undecaene is sourced from PubChem (CID 157049855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).