trimethyl-(3-methyl-5,11-dioxo-8-undecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride

C30H64Cl2N4O2 — CID 156697938

IUPACtrimethyl-(3-methyl-5,11-dioxo-8-undecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride
SMILESCCCCCCCCCCCC1CCC(=O)NC(C)C([N+](C)(C)C)NC(=O)CC1.CCC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C24H47N3O2.C6H16N.2ClH/c1-6-7-8-9-10-11-12-13-14-15-21-16-18-22(28)25-20(2)24(27(3,4)5)26-23(29)19-17-21;1-5-6-7(2,3)4;;/h20-21,24H,6-19H2,1-5H3,(H-,25,26,28,29);5-6H2,1-4H3;2*1H/q;+1;;/p-1
InChIKeyXBAJKSYZAKLZDM-UHFFFAOYSA-M
MW583.77 g/mol
LogP-0.14
Rot. Bonds13

About trimethyl-(3-methyl-5,11-dioxo-8-undecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride

trimethyl-(3-methyl-5,11-dioxo-8-undecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride (PubChem CID 156697938) has the molecular formula C30H64Cl2N4O2 and a molecular weight of 583.77 g/mol. Its IUPAC name is trimethyl-(3-methyl-5,11-dioxo-8-undecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride.

Molecular Properties

Compound Nametrimethyl-(3-methyl-5,11-dioxo-8-undecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride
PubChem CID156697938
Molecular FormulaC30H64Cl2N4O2
Molecular Weight583.77 g/mol
Exact Mass582.44
IUPAC Nametrimethyl-(3-methyl-5,11-dioxo-8-undecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride
SMILESCCCCCCCCCCCC1CCC(=O)NC(C)C([N+](C)(C)C)NC(=O)CC1.CCC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C24H47N3O2.C6H16N.2ClH/c1-6-7-8-9-10-11-12-13-14-15-21-16-18-22(28)25-20(2)24(27(3,4)5)26-23(29)19-17-21;1-5-6-7(2,3)4;;/h20-21,24H,6-19H2,1-5H3,(H-,25,26,28,29);5-6H2,1-4H3;2*1H/q;+1;;/p-1
InChIKeyXBAJKSYZAKLZDM-UHFFFAOYSA-M
XLogP-0.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.77
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trimethyl-(3-methyl-5,11-dioxo-8-undecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride 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-[2-(cyclohexanecarbonylamino)ethyl]-3-(dimethylamino)piperidine-1-carboxamide
CID 72145160
(4R,8R)-N,N-diethyl-1-methyl-2-oxo-8-(propylcarbamoylamino)azonane-4-carboxamide
CID 75411770
1-(Cycloundecylcarbonyl)-3-cycloundecylurea
CID 129807549
(2R,12R,14R)-14-methyl-2-propan-2-yl-1,10,13-triazabicyclo[10.3.0]pentadecane-9,15-dione
CID 155931342
(2S,12S,14S)-2-butan-2-yl-14-methyl-1,10,13-triazabicyclo[10.3.0]pentadecane-9,15-dione
CID 155931343
(2R,12R,14S)-14-methyl-2-propan-2-yl-1,10,13-triazabicyclo[10.3.0]pentadecane-9,15-dione
CID 155931344
Ethyl-dimethyl-[1-(16-methylheptadecanoylamino)propyl]azanium
CID 17766891
N-[1-(ethylamino)propyl]-16-methylheptadecanamide
CID 19871028
N-(3,4-diaminobutan-2-yl)-2-ethyldodecanamide;dodecanamide
CID 20137722
N-[1-(dimethylamino)propyl]-16-methylheptadecanamide
CID 21187183
N-[2-[di(propan-2-yl)amino]ethyl]-3,7,11,15-tetramethylhexadecanamide;hydrochloride
CID 21297893
N-[2-[di(propan-2-yl)amino]ethyl]-3,7,11,15-tetramethylhexadecanamide
CID 21297894

Frequently Asked Questions

What is the IUPAC name of trimethyl-(3-methyl-5,11-dioxo-8-undecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride?
The IUPAC name of trimethyl-(3-methyl-5,11-dioxo-8-undecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride (CID 156697938) is trimethyl-(3-methyl-5,11-dioxo-8-undecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride.
What is the SMILES notation for trimethyl-(3-methyl-5,11-dioxo-8-undecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride?
The canonical SMILES for trimethyl-(3-methyl-5,11-dioxo-8-undecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride is CCCCCCCCCCCC1CCC(=O)NC(C)C([N+](C)(C)C)NC(=O)CC1.CCC[N+](C)(C)C.[Cl-].[Cl-].
What is the InChIKey of trimethyl-(3-methyl-5,11-dioxo-8-undecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride?
The InChIKey is XBAJKSYZAKLZDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H47N3O2.C6H16N.2ClH/c1-6-7-8-9-10-11-12-13-14-15-21-16-18-22(28)25-20(2)24(27(3,4)5)26-23(29)19-17-21;1-5-6-7(2,3)4;;/h20-21,24H,6-19H2,1-5H3,(H-,25,26,28,29);5-6H2,1-4H3;2*1H/q;+1;;/p-1.
What are the key properties of trimethyl-(3-methyl-5,11-dioxo-8-undecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride?
trimethyl-(3-methyl-5,11-dioxo-8-undecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride has a molecular weight of 583.77 g/mol, XLogP of -0.14, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(3-methyl-5,11-dioxo-8-undecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride is sourced from PubChem (CID 156697938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).