4-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]butyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium;6-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]hexyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium

C48H94N6O4+4 — CID 159430918

IUPAC4-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]butyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium;6-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]hexyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium
SMILESCC/C=C\CC(=O)CC[N+](C)(C)CCCCCC[N+](C)(C)CNC(=O)C/C=C\CC.CC/C=C\CC(=O)CC[N+](C)(C)CCCC[N+](C)(C)CNC(=O)C/C=C\CC
InChIInChI=1S/C25H48N3O2.C23H44N3O2/c1-7-9-13-17-24(29)19-22-27(3,4)20-15-11-12-16-21-28(5,6)23-26-25(30)18-14-10-8-2;1-7-9-11-15-22(27)17-20-25(3,4)18-13-14-19-26(5,6)21-24-23(28)16-12-10-8-2/h9-10,13-14H,7-8,11-12,15-23H2,1-6H3;9-12H,7-8,13-21H2,1-6H3/q2*+1/p+2/b13-9-,14-10-;11-9-,12-10-
InChIKeyLQYXBQLEEKTVKD-KGIRKNSWSA-P
MW819.32 g/mol
LogP8.11
Rot. Bonds34

About 4-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]butyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium;6-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]hexyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium

4-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]butyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium;6-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]hexyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium (PubChem CID 159430918) has the molecular formula C48H94N6O4+4 and a molecular weight of 819.32 g/mol. Its IUPAC name is 4-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]butyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium;6-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]hexyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium.

Molecular Properties

Compound Name4-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]butyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium;6-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]hexyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium
PubChem CID159430918
Molecular FormulaC48H94N6O4+4
Molecular Weight819.32 g/mol
Exact Mass818.73
IUPAC Name4-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]butyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium;6-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]hexyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium
SMILESCC/C=C\CC(=O)CC[N+](C)(C)CCCCCC[N+](C)(C)CNC(=O)C/C=C\CC.CC/C=C\CC(=O)CC[N+](C)(C)CCCC[N+](C)(C)CNC(=O)C/C=C\CC
InChIInChI=1S/C25H48N3O2.C23H44N3O2/c1-7-9-13-17-24(29)19-22-27(3,4)20-15-11-12-16-21-28(5,6)23-26-25(30)18-14-10-8-2;1-7-9-11-15-22(27)17-20-25(3,4)18-13-14-19-26(5,6)21-24-23(28)16-12-10-8-2/h9-10,13-14H,7-8,11-12,15-23H2,1-6H3;9-12H,7-8,13-21H2,1-6H3/q2*+1/p+2/b13-9-,14-10-;11-9-,12-10-
InChIKeyLQYXBQLEEKTVKD-KGIRKNSWSA-P
XLogP8.11
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.32
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]butyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium;6-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]hexyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium 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

(Z)-N-[[[(Z)-hex-3-enoyl]amino]methyl]hex-3-enamide
CID 59593581
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium
CID 139878279
[6-(butylamino)-6-oxohexyl]-(3-hydroxypropyl)-dimethylazanium
CID 176700220
(6Z,9Z,12Z,15Z,18Z,21Z)-1-aminotetracosa-6,9,12,15,18,21-hexaen-4-one
CID 157366547
diethyl-bis[[[(E)-oct-5-enoyl]amino]methyl]azanium
CID 102117912
carboxymethyl-dimethyl-[(tetradecanoylamino)methyl]azanium
CID 20580502
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544
[(6Z,9Z,12Z)-4-oxopentadeca-6,9,12-trienyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
CID 59915708
dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide
CID 172773713
bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride
CID 87131100

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]butyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium;6-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]hexyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium?
The IUPAC name of 4-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]butyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium;6-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]hexyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium (CID 159430918) is 4-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]butyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium;6-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]hexyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium.
What is the SMILES notation for 4-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]butyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium;6-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]hexyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium?
The canonical SMILES for 4-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]butyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium;6-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]hexyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium is CC/C=C\CC(=O)CC[N+](C)(C)CCCCCC[N+](C)(C)CNC(=O)C/C=C\CC.CC/C=C\CC(=O)CC[N+](C)(C)CCCC[N+](C)(C)CNC(=O)C/C=C\CC.
What is the InChIKey of 4-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]butyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium;6-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]hexyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium?
The InChIKey is LQYXBQLEEKTVKD-KGIRKNSWSA-P. The full InChI is InChI=1S/C25H48N3O2.C23H44N3O2/c1-7-9-13-17-24(29)19-22-27(3,4)20-15-11-12-16-21-28(5,6)23-26-25(30)18-14-10-8-2;1-7-9-11-15-22(27)17-20-25(3,4)18-13-14-19-26(5,6)21-24-23(28)16-12-10-8-2/h9-10,13-14H,7-8,11-12,15-23H2,1-6H3;9-12H,7-8,13-21H2,1-6H3/q2*+1/p+2/b13-9-,14-10-;11-9-,12-10-.
What are the key properties of 4-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]butyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium;6-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]hexyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium?
4-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]butyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium;6-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]hexyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium has a molecular weight of 819.32 g/mol, XLogP of 8.11, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]butyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium;6-[dimethyl-[(Z)-3-oxooct-5-enyl]azaniumyl]hexyl-[[[(Z)-hex-3-enoyl]amino]methyl]-dimethylazanium is sourced from PubChem (CID 159430918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).