methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-[[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetyl]amino]ethyl]azanium;2,2,2-trifluoroacetate

C34H59F3N6O12 — CID 176653293

About methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-[[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetyl]amino]ethyl]azanium;2,2,2-trifluoroacetate

methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-[[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetyl]amino]ethyl]azanium;2,2,2-trifluoroacetate (PubChem CID 176653293) has the molecular formula C34H59F3N6O12 and a molecular weight of 800.87 g/mol. Its IUPAC name is methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-[[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetyl]amino]ethyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-[[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetyl]amino]ethyl]azanium;2,2,2-trifluoroacetate
• PubChem CID: 176653293
• Molecular Formula: C34H59F3N6O12
• Molecular Weight: 800.87 g/mol
• Exact Mass: 800.41
• IUPAC Name: methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-[[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetyl]amino]ethyl]azanium;2,2,2-trifluoroacetate
• SMILES: C#CCOCCOCCOCC(=O)NCC[N+](C)(CCC(=O)NCCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)OC(C)(C)C.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C32H58N6O10.C2HF3O2/c1-9-20-44-21-22-45-23-24-46-25-28(41)35-16-19-38(8,17-10-26(39)33-12-14-36-29(42)47-31(2,3)4)18-11-27(40)34-13-15-37-30(43)48-32(5,6)7;3-2(4,5)1(6)7/h1H,10-25H2,2-8H3,(H4-,33,34,35,36,37,39,40,41,42,43);(H,6,7)
• InChIKey: YGLOGELJXZQIAL-UHFFFAOYSA-N
• XLogP: -0.41
• TPSA: 231.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.87
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-[[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetyl]amino]ethyl]azanium;2,2,2-trifluoroacetate?

The IUPAC name of methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-[[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetyl]amino]ethyl]azanium;2,2,2-trifluoroacetate (CID 176653293) is methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-[[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetyl]amino]ethyl]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-[[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetyl]amino]ethyl]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-[[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetyl]amino]ethyl]azanium;2,2,2-trifluoroacetate is C#CCOCCOCCOCC(=O)NCC[N+](C)(CCC(=O)NCCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)OC(C)(C)C.O=C([O-])C(F)(F)F.

What is the InChIKey of methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-[[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetyl]amino]ethyl]azanium;2,2,2-trifluoroacetate?

The InChIKey is YGLOGELJXZQIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N6O10.C2HF3O2/c1-9-20-44-21-22-45-23-24-46-25-28(41)35-16-19-38(8,17-10-26(39)33-12-14-36-29(42)47-31(2,3)4)18-11-27(40)34-13-15-37-30(43)48-32(5,6)7;3-2(4,5)1(6)7/h1H,10-25H2,2-8H3,(H4-,33,34,35,36,37,39,40,41,42,43);(H,6,7).

What are the key properties of methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-[[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetyl]amino]ethyl]azanium;2,2,2-trifluoroacetate?

methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-[[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetyl]amino]ethyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 800.87 g/mol, XLogP of -0.41, 24 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-bis[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]-[2-[[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetyl]amino]ethyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 176653293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).