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

C34H72Cl2N4O2 — CID 156697936

IUPACtrimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride
SMILESCCCCCCCCCCCCCCCC1CCC(=O)NC(C)C([N+](C)(C)C)NC(=O)CC1.CCC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C28H55N3O2.C6H16N.2ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-20-22-26(32)29-24(2)28(31(3,4)5)30-27(33)23-21-25;1-5-6-7(2,3)4;;/h24-25,28H,6-23H2,1-5H3,(H-,29,30,32,33);5-6H2,1-4H3;2*1H/q;+1;;/p-1
InChIKeyKEMMNQLEBAXGMG-UHFFFAOYSA-M
MW639.88 g/mol
LogP1.42
Rot. Bonds17

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

trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride (PubChem CID 156697936) has the molecular formula C34H72Cl2N4O2 and a molecular weight of 639.88 g/mol. Its IUPAC name is trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride.

Molecular Properties

Compound Nametrimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride
PubChem CID156697936
Molecular FormulaC34H72Cl2N4O2
Molecular Weight639.88 g/mol
Exact Mass638.50
IUPAC Nametrimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride
SMILESCCCCCCCCCCCCCCCC1CCC(=O)NC(C)C([N+](C)(C)C)NC(=O)CC1.CCC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C28H55N3O2.C6H16N.2ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-20-22-26(32)29-24(2)28(31(3,4)5)30-27(33)23-21-25;1-5-6-7(2,3)4;;/h24-25,28H,6-23H2,1-5H3,(H-,29,30,32,33);5-6H2,1-4H3;2*1H/q;+1;;/p-1
InChIKeyKEMMNQLEBAXGMG-UHFFFAOYSA-M
XLogP1.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.88
LogP ≤ 51.42
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-pentadecyl-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
N-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylhexadecanamide
CID 90817645
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-(3,4-diaminobutan-2-yl)-2-ethyldodecanamide;dodecanamide
CID 20137722
3-[Bis(2-ethylhexylamino)methyl]-5,5-dioctylimidazolidine-2,4-dione
CID 20350407
5-Cyclooctyl-3-[(didecylamino)methyl]imidazolidine-2,4-dione
CID 20350531
N-[1-(dimethylamino)propyl]-16-methylheptadecanamide
CID 21187183

Frequently Asked Questions

What is the IUPAC name of trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride?
The IUPAC name of trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride (CID 156697936) is trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride.
What is the SMILES notation for trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride?
The canonical SMILES for trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride is CCCCCCCCCCCCCCCC1CCC(=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-pentadecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride?
The InChIKey is KEMMNQLEBAXGMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H55N3O2.C6H16N.2ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-20-22-26(32)29-24(2)28(31(3,4)5)30-27(33)23-21-25;1-5-6-7(2,3)4;;/h24-25,28H,6-23H2,1-5H3,(H-,29,30,32,33);5-6H2,1-4H3;2*1H/q;+1;;/p-1.
What are the key properties of trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride?
trimethyl-(3-methyl-5,11-dioxo-8-pentadecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride has a molecular weight of 639.88 g/mol, XLogP of 1.42, 17 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-pentadecyl-1,4-diazacycloundec-2-yl)azanium;trimethyl(propyl)azanium;dichloride is sourced from PubChem (CID 156697936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).