methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium bromide

C22H42BrF3N4O5 — CID 10210324

About methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium bromide

methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium bromide (PubChem CID 10210324) has the molecular formula C22H42BrF3N4O5 and a molecular weight of 579.50 g/mol. Its IUPAC name is methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium bromide.

Molecular Properties

• Compound Name: methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium bromide
• PubChem CID: 10210324
• Molecular Formula: C22H42BrF3N4O5
• Molecular Weight: 579.50 g/mol
• Exact Mass: 578.23
• IUPAC Name: methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium bromide
• SMILES: CC(C)(C)OC(=O)NCCC[N+](C)(CCCNC(=O)OC(C)(C)C)CCCNC(=O)C(F)(F)F.[Br-]
• InChI: InChI=1S/C22H41F3N4O5.BrH/c1-20(2,3)33-18(31)27-12-9-15-29(7,14-8-11-26-17(30)22(23,24)25)16-10-13-28-19(32)34-21(4,5)6;/h8-16H2,1-7H3,(H2-,26,27,28,30,31,32);1H
• InChIKey: IDTZDQFPSAIXGP-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.50
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium bromide?

The IUPAC name of methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium bromide (CID 10210324) is methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium bromide.

What is the SMILES notation for methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium bromide?

The canonical SMILES for methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium bromide is CC(C)(C)OC(=O)NCCC[N+](C)(CCCNC(=O)OC(C)(C)C)CCCNC(=O)C(F)(F)F.[Br-].

What is the InChIKey of methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium bromide?

The InChIKey is IDTZDQFPSAIXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41F3N4O5.BrH/c1-20(2,3)33-18(31)27-12-9-15-29(7,14-8-11-26-17(30)22(23,24)25)16-10-13-28-19(32)34-21(4,5)6;/h8-16H2,1-7H3,(H2-,26,27,28,30,31,32);1H.

What are the key properties of methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium bromide?

methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium bromide has a molecular weight of 579.50 g/mol, XLogP of 0.34, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium bromide is sourced from PubChem (CID 10210324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).