20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-4-(trifluoromethyl)-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene

C37H37F3N3+ — CID 169015386

About 20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-4-(trifluoromethyl)-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene

20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-4-(trifluoromethyl)-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene (PubChem CID 169015386) has the molecular formula C37H37F3N3+ and a molecular weight of 580.72 g/mol. Its IUPAC name is 20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-4-(trifluoromethyl)-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene.

Molecular Properties

• Compound Name: 20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-4-(trifluoromethyl)-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
• PubChem CID: 169015386
• Molecular Formula: C37H37F3N3+
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.29
• IUPAC Name: 20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-4-(trifluoromethyl)-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
• SMILES: Cc1c2cc(CC(C)(C)C)ccc2c(CC(C)(C)C)c2c1c1c3c(ccc4c5ccc(C(F)(F)F)cc5n2c43)nc[n+]1C
• InChI: InChI=1S/C37H37F3N3/c1-20-26-15-21(17-35(2,3)4)9-11-23(26)27(18-36(5,6)7)33-30(20)34-31-28(41-19-42(34)8)14-13-25-24-12-10-22(37(38,39)40)16-29(24)43(33)32(25)31/h9-16,19H,17-18H2,1-8H3/q+1
• InChIKey: XDSRYCBQEGAMLS-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 21.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-4-(trifluoromethyl)-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?

The IUPAC name of 20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-4-(trifluoromethyl)-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene (CID 169015386) is 20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-4-(trifluoromethyl)-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene.

What is the SMILES notation for 20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-4-(trifluoromethyl)-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?

The canonical SMILES for 20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-4-(trifluoromethyl)-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene is Cc1c2cc(CC(C)(C)C)ccc2c(CC(C)(C)C)c2c1c1c3c(ccc4c5ccc(C(F)(F)F)cc5n2c43)nc[n+]1C.

What is the InChIKey of 20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-4-(trifluoromethyl)-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?

The InChIKey is XDSRYCBQEGAMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N3/c1-20-26-15-21(17-35(2,3)4)9-11-23(26)27(18-36(5,6)7)33-30(20)34-31-28(41-19-42(34)8)14-13-25-24-12-10-22(37(38,39)40)16-29(24)43(33)32(25)31/h9-16,19H,17-18H2,1-8H3/q+1.

What are the key properties of 20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-4-(trifluoromethyl)-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?

20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-4-(trifluoromethyl)-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene has a molecular weight of 580.72 g/mol, XLogP of 9.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-4-(trifluoromethyl)-1,12-diaza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene is sourced from PubChem (CID 169015386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).