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

C23H50N6O3+4 — CID 21026664

IUPAC[3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazine-1,4-diium-1-yl]-2-hydroxypropyl]-trimethylazanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CC(=O)NCC[NH+]1CC[NH+](CC(O)C[N+](C)(C)C)CC1
InChIInChI=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+4
InChIKeyMMYIONUZECOYEY-UHFFFAOYSA-R
MW458.69 g/mol
LogP-3.89
Rot. Bonds14

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

[3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazine-1,4-diium-1-yl]-2-hydroxypropyl]-trimethylazanium (PubChem CID 21026664) has the molecular formula C23H50N6O3+4 and a molecular weight of 458.69 g/mol. Its IUPAC name is [3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazine-1,4-diium-1-yl]-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazine-1,4-diium-1-yl]-2-hydroxypropyl]-trimethylazanium
PubChem CID21026664
Molecular FormulaC23H50N6O3+4
Molecular Weight458.69 g/mol
Exact Mass458.39
IUPAC Name[3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazine-1,4-diium-1-yl]-2-hydroxypropyl]-trimethylazanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CC(=O)NCC[NH+]1CC[NH+](CC(O)C[N+](C)(C)C)CC1
InChIInChI=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+4
InChIKeyMMYIONUZECOYEY-UHFFFAOYSA-R
XLogP-3.89
TPSA87.31 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.69
LogP ≤ 5-3.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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'}

Analyze [3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazine-1,4-diium-1-yl]-2-hydroxypropyl]-trimethylazanium with MolForge

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Related Compounds

[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 89186109
carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 3019214
[3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium
CID 138394841
trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium
CID 87318996
azanium;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;dichloride
CID 172822274
azane;chloromethane;dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-oxobut-3-enyl)azanium
CID 174955703
12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide
CID 167613154
(2-carboxy-2-sulfoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 121335182
N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide
CID 87182014
8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate
CID 122622583
[3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium;ethene;methane
CID 160738294

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazine-1,4-diium-1-yl]-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of [3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazine-1,4-diium-1-yl]-2-hydroxypropyl]-trimethylazanium (CID 21026664) is [3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazine-1,4-diium-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]piperazine-1,4-diium-1-yl]-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazine-1,4-diium-1-yl]-2-hydroxypropyl]-trimethylazanium is C=C(C)C(=O)NCCC[N+](C)(C)CC(=O)NCC[NH+]1CC[NH+](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]piperazine-1,4-diium-1-yl]-2-hydroxypropyl]-trimethylazanium?
The InChIKey is MMYIONUZECOYEY-UHFFFAOYSA-R. 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+4.
What are the key properties of [3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazine-1,4-diium-1-yl]-2-hydroxypropyl]-trimethylazanium?
[3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazine-1,4-diium-1-yl]-2-hydroxypropyl]-trimethylazanium has a molecular weight of 458.69 g/mol, XLogP of -3.89, 14 rotatable bonds, 5 hydrogen bond donors, and 3 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]piperazine-1,4-diium-1-yl]-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 21026664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).