20-(2,2-dimethylpropyl)-14,17-dimethyl-5-(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

C32H27F3N3+ — CID 169015401

About 20-(2,2-dimethylpropyl)-14,17-dimethyl-5-(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-(2,2-dimethylpropyl)-14,17-dimethyl-5-(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 169015401) has the molecular formula C32H27F3N3+ and a molecular weight of 510.58 g/mol. Its IUPAC name is 20-(2,2-dimethylpropyl)-14,17-dimethyl-5-(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-(2,2-dimethylpropyl)-14,17-dimethyl-5-(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: 169015401
• Molecular Formula: C32H27F3N3+
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.22
• IUPAC Name: 20-(2,2-dimethylpropyl)-14,17-dimethyl-5-(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)ccc2cc2c1c1c3c(ccc4c5cc(C(F)(F)F)ccc5n2c43)nc[n+]1C
• InChI: InChI=1S/C32H27F3N3/c1-17-22-12-18(15-31(2,3)4)6-7-19(22)13-26-27(17)30-28-24(36-16-37(30)5)10-9-21-23-14-20(32(33,34)35)8-11-25(23)38(26)29(21)28/h6-14,16H,15H2,1-5H3/q+1
• InChIKey: YSTSBMSXGBJFKT-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 21.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	8.28
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-(2,2-dimethylpropyl)-14,17-dimethyl-5-(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-(2,2-dimethylpropyl)-14,17-dimethyl-5-(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 169015401) is 20-(2,2-dimethylpropyl)-14,17-dimethyl-5-(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-(2,2-dimethylpropyl)-14,17-dimethyl-5-(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-(2,2-dimethylpropyl)-14,17-dimethyl-5-(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)ccc2cc2c1c1c3c(ccc4c5cc(C(F)(F)F)ccc5n2c43)nc[n+]1C.

What is the InChIKey of 20-(2,2-dimethylpropyl)-14,17-dimethyl-5-(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 YSTSBMSXGBJFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N3/c1-17-22-12-18(15-31(2,3)4)6-7-19(22)13-26-27(17)30-28-24(36-16-37(30)5)10-9-21-23-14-20(32(33,34)35)8-11-25(23)38(26)29(21)28/h6-14,16H,15H2,1-5H3/q+1.

What are the key properties of 20-(2,2-dimethylpropyl)-14,17-dimethyl-5-(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-(2,2-dimethylpropyl)-14,17-dimethyl-5-(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 510.58 g/mol, XLogP of 8.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(2,2-dimethylpropyl)-14,17-dimethyl-5-(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 169015401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).