trimethyl-[2-[[6-(2,2,2-trifluoroethoxy)-15,18,21,24-tetraoxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]azanium

C30H39F3N7O6+ — CID 90308167

About trimethyl-[2-[[6-(2,2,2-trifluoroethoxy)-15,18,21,24-tetraoxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]azanium

trimethyl-[2-[[6-(2,2,2-trifluoroethoxy)-15,18,21,24-tetraoxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]azanium (PubChem CID 90308167) has the molecular formula C30H39F3N7O6+ and a molecular weight of 650.68 g/mol. Its IUPAC name is trimethyl-[2-[[6-(2,2,2-trifluoroethoxy)-15,18,21,24-tetraoxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[2-[[6-(2,2,2-trifluoroethoxy)-15,18,21,24-tetraoxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]azanium
• PubChem CID: 90308167
• Molecular Formula: C30H39F3N7O6+
• Molecular Weight: 650.68 g/mol
• Exact Mass: 650.29
• IUPAC Name: trimethyl-[2-[[6-(2,2,2-trifluoroethoxy)-15,18,21,24-tetraoxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]azanium
• SMILES: C[N+](C)(C)CCNC(=O)c1ccc2cc1OCCOCCOCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2
• InChI: InChI=1S/C30H38F3N7O6/c1-40(2,3)11-10-34-26(41)24-9-6-22-18-25(24)45-17-15-43-13-12-42-14-16-44-23-7-4-21(5-8-23)19-35-27-37-28(36-22)39-29(38-27)46-20-30(31,32)33/h4-9,18H,10-17,19-20H2,1-3H3,(H2-,34,35,36,37,38,39,41)/p+1
• InChIKey: BDMIGEYFWGSWPT-UHFFFAOYSA-O
• XLogP: 3.41
• TPSA: 137.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.68
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[6-(2,2,2-trifluoroethoxy)-15,18,21,24-tetraoxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]azanium?

The IUPAC name of trimethyl-[2-[[6-(2,2,2-trifluoroethoxy)-15,18,21,24-tetraoxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]azanium (CID 90308167) is trimethyl-[2-[[6-(2,2,2-trifluoroethoxy)-15,18,21,24-tetraoxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]azanium.

What is the SMILES notation for trimethyl-[2-[[6-(2,2,2-trifluoroethoxy)-15,18,21,24-tetraoxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]azanium?

The canonical SMILES for trimethyl-[2-[[6-(2,2,2-trifluoroethoxy)-15,18,21,24-tetraoxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]azanium is C[N+](C)(C)CCNC(=O)c1ccc2cc1OCCOCCOCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2.

What is the InChIKey of trimethyl-[2-[[6-(2,2,2-trifluoroethoxy)-15,18,21,24-tetraoxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]azanium?

The InChIKey is BDMIGEYFWGSWPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H38F3N7O6/c1-40(2,3)11-10-34-26(41)24-9-6-22-18-25(24)45-17-15-43-13-12-42-14-16-44-23-7-4-21(5-8-23)19-35-27-37-28(36-22)39-29(38-27)46-20-30(31,32)33/h4-9,18H,10-17,19-20H2,1-3H3,(H2-,34,35,36,37,38,39,41)/p+1.

What are the key properties of trimethyl-[2-[[6-(2,2,2-trifluoroethoxy)-15,18,21,24-tetraoxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]azanium?

trimethyl-[2-[[6-(2,2,2-trifluoroethoxy)-15,18,21,24-tetraoxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]azanium has a molecular weight of 650.68 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[[6-(2,2,2-trifluoroethoxy)-15,18,21,24-tetraoxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl]amino]ethyl]azanium is sourced from PubChem (CID 90308167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).