N-[2,2-dimethyl-3-(trimethylazaniumyl)propyl]-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboximidate

C33H44F3N7O4 — CID 77107447

About N-[2,2-dimethyl-3-(trimethylazaniumyl)propyl]-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboximidate

N-[2,2-dimethyl-3-(trimethylazaniumyl)propyl]-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboximidate (PubChem CID 77107447) has the molecular formula C33H44F3N7O4 and a molecular weight of 659.75 g/mol. Its IUPAC name is N-[2,2-dimethyl-3-(trimethylazaniumyl)propyl]-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboximidate.

Molecular Properties

• Compound Name: N-[2,2-dimethyl-3-(trimethylazaniumyl)propyl]-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboximidate
• PubChem CID: 77107447
• Molecular Formula: C33H44F3N7O4
• Molecular Weight: 659.75 g/mol
• Exact Mass: 659.34
• IUPAC Name: N-[2,2-dimethyl-3-(trimethylazaniumyl)propyl]-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboximidate
• SMILES: CC(C)(C/N=C(\[O-])c1ccc2cc1OCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2)C[N+](C)(C)C
• InChI: InChI=1S/C33H44F3N7O4/c1-32(2,21-43(3,4)5)20-38-28(44)26-15-12-24-18-27(26)46-17-9-7-6-8-16-45-25-13-10-23(11-14-25)19-37-29-40-30(39-24)42-31(41-29)47-22-33(34,35)36/h10-15,18H,6-9,16-17,19-22H2,1-5H3,(H2-,37,38,39,40,41,42,44)
• InChIKey: ZSVAIAYKXLBCAA-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 125.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.75
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-3-(trimethylazaniumyl)propyl]-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboximidate?

The IUPAC name of N-[2,2-dimethyl-3-(trimethylazaniumyl)propyl]-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboximidate (CID 77107447) is N-[2,2-dimethyl-3-(trimethylazaniumyl)propyl]-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboximidate.

What is the SMILES notation for N-[2,2-dimethyl-3-(trimethylazaniumyl)propyl]-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboximidate?

The canonical SMILES for N-[2,2-dimethyl-3-(trimethylazaniumyl)propyl]-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboximidate is CC(C)(C/N=C(\[O-])c1ccc2cc1OCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2)C[N+](C)(C)C.

What is the InChIKey of N-[2,2-dimethyl-3-(trimethylazaniumyl)propyl]-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboximidate?

The InChIKey is ZSVAIAYKXLBCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F3N7O4/c1-32(2,21-43(3,4)5)20-38-28(44)26-15-12-24-18-27(26)46-17-9-7-6-8-16-45-25-13-10-23(11-14-25)19-37-29-40-30(39-24)42-31(41-29)47-22-33(34,35)36/h10-15,18H,6-9,16-17,19-22H2,1-5H3,(H2-,37,38,39,40,41,42,44).

What are the key properties of N-[2,2-dimethyl-3-(trimethylazaniumyl)propyl]-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboximidate?

N-[2,2-dimethyl-3-(trimethylazaniumyl)propyl]-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboximidate has a molecular weight of 659.75 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,2-dimethyl-3-(trimethylazaniumyl)propyl]-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboximidate is sourced from PubChem (CID 77107447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).