[3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropyl]-trimethylazanium

C23H48N6O3+2 — CID 21026665

About [3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropyl]-trimethylazanium

[3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropyl]-trimethylazanium (PubChem CID 21026665) has the molecular formula C23H48N6O3+2 and a molecular weight of 456.68 g/mol. Its IUPAC name is [3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

• Compound Name: [3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropyl]-trimethylazanium
• PubChem CID: 21026665
• Molecular Formula: C23H48N6O3+2
• Molecular Weight: 456.68 g/mol
• Exact Mass: 456.38
• IUPAC Name: [3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropyl]-trimethylazanium
• SMILES: C=C(C)C(=O)NCCC[N+](C)(C)CC(=O)NCCN1CCN(CC(O)C[N+](C)(C)C)CC1
• InChI: InChI=1S/C23H46N6O3/c1-20(2)23(32)25-9-8-16-29(6,7)19-22(31)24-10-11-26-12-14-27(15-13-26)17-21(30)18-28(3,4)5/h21,30H,1,8-19H2,2-7H3/p+2
• InChIKey: MMYIONUZECOYEY-UHFFFAOYSA-P
• XLogP: -1.05
• TPSA: 84.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.68
LogP ≤ 5	-1.05
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropyl]-trimethylazanium?

The IUPAC name of [3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropyl]-trimethylazanium (CID 21026665) is [3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropyl]-trimethylazanium.

What is the SMILES notation for [3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropyl]-trimethylazanium?

The canonical SMILES for [3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropyl]-trimethylazanium is C=C(C)C(=O)NCCC[N+](C)(C)CC(=O)NCCN1CCN(CC(O)C[N+](C)(C)C)CC1.

What is the InChIKey of [3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropyl]-trimethylazanium?

The InChIKey is MMYIONUZECOYEY-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H46N6O3/c1-20(2)23(32)25-9-8-16-29(6,7)19-22(31)24-10-11-26-12-14-27(15-13-26)17-21(30)18-28(3,4)5/h21,30H,1,8-19H2,2-7H3/p+2.

What are the key properties of [3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropyl]-trimethylazanium?

[3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropyl]-trimethylazanium has a molecular weight of 456.68 g/mol, XLogP of -1.05, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 21026665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).