3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride

C22H48Cl3N5O3 — CID 139596003

About 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride

3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride (PubChem CID 139596003) has the molecular formula C22H48Cl3N5O3 and a molecular weight of 537.02 g/mol. Its IUPAC name is 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride.

Molecular Properties

• Compound Name: 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride
• PubChem CID: 139596003
• Molecular Formula: C22H48Cl3N5O3
• Molecular Weight: 537.02 g/mol
• Exact Mass: 535.28
• IUPAC Name: 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride
• SMILES: C=C(C)C(=O)NCCC[N+](C)(C)CC(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)C.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C22H46N5O3.3ClH/c1-19(2)22(30)24-13-11-15-27(8,9)18-21(29)23-12-10-14-26(6,7)17-20(28)16-25(3,4)5;;;/h20,28H,1,10-18H2,2-9H3;3*1H/q+1;;;/p-1
• InChIKey: LYUOAYWIBQJYDI-UHFFFAOYSA-M
• XLogP: -9.19
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.02
LogP ≤ 5	-9.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride?

The IUPAC name of 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride (CID 139596003) is 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride.

What is the SMILES notation for 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride?

The canonical SMILES for 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride is C=C(C)C(=O)NCCC[N+](C)(C)CC(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)C.[Cl-].[Cl-].[Cl-].

What is the InChIKey of 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride?

The InChIKey is LYUOAYWIBQJYDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H46N5O3.3ClH/c1-19(2)22(30)24-13-11-15-27(8,9)18-21(29)23-12-10-14-26(6,7)17-20(28)16-25(3,4)5;;;/h20,28H,1,10-18H2,2-9H3;3*1H/q+1;;;/p-1.

What are the key properties of 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride?

3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride has a molecular weight of 537.02 g/mol, XLogP of -9.19, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium trichloride is sourced from PubChem (CID 139596003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).