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

C22H48N5O3+3 — CID 21026667

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

3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium (PubChem CID 21026667) has the molecular formula C22H48N5O3+3 and a molecular weight of 430.66 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.

Molecular Properties

• Compound Name: 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
• PubChem CID: 21026667
• Molecular Formula: C22H48N5O3+3
• Molecular Weight: 430.66 g/mol
• Exact Mass: 430.37
• IUPAC Name: 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
• SMILES: C=C(C)C(=O)NCCC[N+](C)(C)CC(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)C
• InChI: InChI=1S/C22H46N5O3/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/q+1/p+2
• InChIKey: BBDUTQFBVZPZIS-UHFFFAOYSA-P
• XLogP: -0.20
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.66
LogP ≤ 5	-0.20
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?

The IUPAC name of 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium (CID 21026667) is 3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium.

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?

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

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

The InChIKey is BBDUTQFBVZPZIS-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H46N5O3/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/q+1/p+2.

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?

3-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium has a molecular weight of 430.66 g/mol, XLogP of -0.20, 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 is sourced from PubChem (CID 21026667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).