10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]decyl-[10-[dimethyl-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxopropyl]azaniumyl]decyl]-dimethylazanium;ethane;methane;dihydrochloride

C55H106Cl2N3O3+3 — CID 163265195

IUPAC10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]decyl-[10-[dimethyl-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxopropyl]azaniumyl]decyl]-dimethylazanium;ethane;methane;dihydrochloride
SMILESC.CC.CC.Cc1ccc(C(C)C)c(CC(=O)C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CCCCCCCCCC[N+](C)(C)C(=O)Oc2cc(C)ccc2C(C)C)c1.Cl.Cl
InChIInChI=1S/C50H88N3O3.2C2H6.CH4.2ClH/c1-41(2)47-31-29-43(5)37-45(47)39-46(54)40-52(9,10)35-27-23-19-14-13-17-21-25-33-51(7,8)34-26-22-18-15-16-20-24-28-36-53(11,12)50(55)56-49-38-44(6)30-32-48(49)42(3)4;2*1-2;;;/h29-32,37-38,41-42H,13-28,33-36,39-40H2,1-12H3;2*1-2H3;1H4;2*1H/q+3;;;;;
InChIKeyVKOAAYFMILSKNQ-UHFFFAOYSA-N
MW928.38 g/mol
LogP15.86
Rot. Bonds29

About 10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]decyl-[10-[dimethyl-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxopropyl]azaniumyl]decyl]-dimethylazanium;ethane;methane;dihydrochloride

10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]decyl-[10-[dimethyl-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxopropyl]azaniumyl]decyl]-dimethylazanium;ethane;methane;dihydrochloride (PubChem CID 163265195) has the molecular formula C55H106Cl2N3O3+3 and a molecular weight of 928.38 g/mol. Its IUPAC name is 10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]decyl-[10-[dimethyl-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxopropyl]azaniumyl]decyl]-dimethylazanium;ethane;methane;dihydrochloride.

Molecular Properties

Compound Name10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]decyl-[10-[dimethyl-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxopropyl]azaniumyl]decyl]-dimethylazanium;ethane;methane;dihydrochloride
PubChem CID163265195
Molecular FormulaC55H106Cl2N3O3+3
Molecular Weight928.38 g/mol
Exact Mass926.76
IUPAC Name10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]decyl-[10-[dimethyl-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxopropyl]azaniumyl]decyl]-dimethylazanium;ethane;methane;dihydrochloride
SMILESC.CC.CC.Cc1ccc(C(C)C)c(CC(=O)C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CCCCCCCCCC[N+](C)(C)C(=O)Oc2cc(C)ccc2C(C)C)c1.Cl.Cl
InChIInChI=1S/C50H88N3O3.2C2H6.CH4.2ClH/c1-41(2)47-31-29-43(5)37-45(47)39-46(54)40-52(9,10)35-27-23-19-14-13-17-21-25-33-51(7,8)34-26-22-18-15-16-20-24-28-36-53(11,12)50(55)56-49-38-44(6)30-32-48(49)42(3)4;2*1-2;;;/h29-32,37-38,41-42H,13-28,33-36,39-40H2,1-12H3;2*1-2H3;1H4;2*1H/q+3;;;;;
InChIKeyVKOAAYFMILSKNQ-UHFFFAOYSA-N
XLogP15.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.38
LogP ≤ 515.86
H-Bond Donors ≤ 50
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 10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]decyl-[10-[dimethyl-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxopropyl]azaniumyl]decyl]-dimethylazanium;ethane;methane;dihydrochloride with MolForge

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Related Compounds

[(10R)-10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]undecyl]-[11-[dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]undecan-2-yl]-dimethylazanium;ethane;methane
CID 163265204
10-[dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium
CID 153280952
2-(dimethylamino)ethyl-dimethyl-[4-(5-methyl-2-propan-2-ylphenoxy)-4-oxobutyl]azanium
CID 58592307
[10-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium
CID 159647899
ethyl (5-methyl-2-propan-2-ylphenyl) carbonate
CID 162444144
(5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate
CID 78894828
(5-methyl-2-propan-2-ylphenyl) 2-(2H-tetrazol-5-yl)acetate
CID 142678181
(5-methyl-2-propan-2-ylphenyl) (Z)-2-methylbut-2-enoate
CID 24862589
(5-methyl-2-propan-2-ylphenyl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 3803052
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895
(5-methyl-2-propan-2-ylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 15581523
2-(5-methyl-2-propan-2-ylphenoxy)pentan-3-one
CID 64866513

Frequently Asked Questions

What is the IUPAC name of 10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]decyl-[10-[dimethyl-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxopropyl]azaniumyl]decyl]-dimethylazanium;ethane;methane;dihydrochloride?
The IUPAC name of 10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]decyl-[10-[dimethyl-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxopropyl]azaniumyl]decyl]-dimethylazanium;ethane;methane;dihydrochloride (CID 163265195) is 10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]decyl-[10-[dimethyl-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxopropyl]azaniumyl]decyl]-dimethylazanium;ethane;methane;dihydrochloride.
What is the SMILES notation for 10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]decyl-[10-[dimethyl-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxopropyl]azaniumyl]decyl]-dimethylazanium;ethane;methane;dihydrochloride?
The canonical SMILES for 10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]decyl-[10-[dimethyl-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxopropyl]azaniumyl]decyl]-dimethylazanium;ethane;methane;dihydrochloride is C.CC.CC.Cc1ccc(C(C)C)c(CC(=O)C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CCCCCCCCCC[N+](C)(C)C(=O)Oc2cc(C)ccc2C(C)C)c1.Cl.Cl.
What is the InChIKey of 10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]decyl-[10-[dimethyl-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxopropyl]azaniumyl]decyl]-dimethylazanium;ethane;methane;dihydrochloride?
The InChIKey is VKOAAYFMILSKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H88N3O3.2C2H6.CH4.2ClH/c1-41(2)47-31-29-43(5)37-45(47)39-46(54)40-52(9,10)35-27-23-19-14-13-17-21-25-33-51(7,8)34-26-22-18-15-16-20-24-28-36-53(11,12)50(55)56-49-38-44(6)30-32-48(49)42(3)4;2*1-2;;;/h29-32,37-38,41-42H,13-28,33-36,39-40H2,1-12H3;2*1-2H3;1H4;2*1H/q+3;;;;;.
What are the key properties of 10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]decyl-[10-[dimethyl-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxopropyl]azaniumyl]decyl]-dimethylazanium;ethane;methane;dihydrochloride?
10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]decyl-[10-[dimethyl-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxopropyl]azaniumyl]decyl]-dimethylazanium;ethane;methane;dihydrochloride has a molecular weight of 928.38 g/mol, XLogP of 15.86, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]decyl-[10-[dimethyl-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxopropyl]azaniumyl]decyl]-dimethylazanium;ethane;methane;dihydrochloride is sourced from PubChem (CID 163265195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).