N-[6-(methylamino)hexyl]-2-[4-(2-oxopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide

C18H36N4O2+2 — CID 129292850

IUPACN-[6-(methylamino)hexyl]-2-[4-(2-oxopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide
SMILESCNCCCCCCNC(=O)C[N+]12CC[N+](CC(C)=O)(CC1)CC2
InChIInChI=1S/C18H35N4O2/c1-17(23)15-21-9-12-22(13-10-21,14-11-21)16-18(24)20-8-6-4-3-5-7-19-2/h19H,3-16H2,1-2H3/q+1/p+1
InChIKeyHUDMIVQBQUHQIC-UHFFFAOYSA-O
MW340.51 g/mol
LogP0.13
Rot. Bonds11

About N-[6-(methylamino)hexyl]-2-[4-(2-oxopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide

N-[6-(methylamino)hexyl]-2-[4-(2-oxopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide (PubChem CID 129292850) has the molecular formula C18H36N4O2+2 and a molecular weight of 340.51 g/mol. Its IUPAC name is N-[6-(methylamino)hexyl]-2-[4-(2-oxopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide.

Molecular Properties

Compound NameN-[6-(methylamino)hexyl]-2-[4-(2-oxopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide
PubChem CID129292850
Molecular FormulaC18H36N4O2+2
Molecular Weight340.51 g/mol
Exact Mass340.28
IUPAC NameN-[6-(methylamino)hexyl]-2-[4-(2-oxopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide
SMILESCNCCCCCCNC(=O)C[N+]12CC[N+](CC(C)=O)(CC1)CC2
InChIInChI=1S/C18H35N4O2/c1-17(23)15-21-9-12-22(13-10-21,14-11-21)16-18(24)20-8-6-4-3-5-7-19-2/h19H,3-16H2,1-2H3/q+1/p+1
InChIKeyHUDMIVQBQUHQIC-UHFFFAOYSA-O
XLogP0.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[6-(methylamino)hexyl]-2-[4-(2-oxopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-Ethylenebis-1-piperidineacetamide
CID 2920518
2-(2-Methylpiperidin-1-yl)-1-[4-[2-(2-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone
CID 3226817
1,7-Bis(2-oxo-2-(1-piperidinyl)ethyl)-1,4,7,10-tetraazacyclododecane
CID 393890
2-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)acetamide
CID 127318912
N,N'-Hexamethylenebis-1-piperidineacetamide
CID 24842481
N,N'-Trimethylenebis-1-piperidineacetamide
CID 24842495
1,1'-Hexamethylenebis(iminocarbonylmethylene)bis(1-methylpiperidinium) diiodide
CID 24842909
1,1'-Trimethylenebis(iminocarbonylmethylene)bis(1-methylpiperidinium) diiodide
CID 24842963
2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-propan-2-ylacetamide
CID 2394974
1-[2-Amino-3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidin-4-one
CID 21102229
3,3,4,5,5-Pentamethyl-1-[2-[6-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethylamino]hexylamino]ethyl]piperazin-2-one
CID 21136883
2-(Cyclohexylamino)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 22321803

Frequently Asked Questions

What is the IUPAC name of N-[6-(methylamino)hexyl]-2-[4-(2-oxopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide?
The IUPAC name of N-[6-(methylamino)hexyl]-2-[4-(2-oxopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide (CID 129292850) is N-[6-(methylamino)hexyl]-2-[4-(2-oxopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide.
What is the SMILES notation for N-[6-(methylamino)hexyl]-2-[4-(2-oxopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide?
The canonical SMILES for N-[6-(methylamino)hexyl]-2-[4-(2-oxopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide is CNCCCCCCNC(=O)C[N+]12CC[N+](CC(C)=O)(CC1)CC2.
What is the InChIKey of N-[6-(methylamino)hexyl]-2-[4-(2-oxopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide?
The InChIKey is HUDMIVQBQUHQIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H35N4O2/c1-17(23)15-21-9-12-22(13-10-21,14-11-21)16-18(24)20-8-6-4-3-5-7-19-2/h19H,3-16H2,1-2H3/q+1/p+1.
What are the key properties of N-[6-(methylamino)hexyl]-2-[4-(2-oxopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide?
N-[6-(methylamino)hexyl]-2-[4-(2-oxopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide has a molecular weight of 340.51 g/mol, XLogP of 0.13, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(methylamino)hexyl]-2-[4-(2-oxopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide is sourced from PubChem (CID 129292850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).