[(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

C54H100N3O4+3 — CID 163265204

IUPAC[(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
SMILESC.CC.Cc1ccc(C(C)C)c(OC(=O)C[N+](C)(C)CCCCCCCCCC(C)[N+](C)(C)CCCCCCCCC[C@@H](C)[N+](C)(C)C(=O)Oc2cc(C)ccc2C(C)C)c1
InChIInChI=1S/C51H90N3O4.C2H6.CH4/c1-40(2)46-33-31-42(5)37-48(46)57-50(55)39-52(9,10)35-27-23-19-15-17-21-25-29-44(7)53(11,12)36-28-24-20-16-18-22-26-30-45(8)54(13,14)51(56)58-49-38-43(6)32-34-47(49)41(3)4;1-2;/h31-34,37-38,40-41,44-45H,15-30,35-36,39H2,1-14H3;1-2H3;1H4/q+3;;/t44?,45-;;/m1../s1
InChIKeyAQKQGOMDWDSJAG-RAYJNPCMSA-N
MW855.41 g/mol
LogP14.56
Rot. Bonds28

About [(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

[(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 (PubChem CID 163265204) has the molecular formula C54H100N3O4+3 and a molecular weight of 855.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163265204
Molecular FormulaC54H100N3O4+3
Molecular Weight855.41 g/mol
Exact Mass854.77
IUPAC Name[(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
SMILESC.CC.Cc1ccc(C(C)C)c(OC(=O)C[N+](C)(C)CCCCCCCCCC(C)[N+](C)(C)CCCCCCCCC[C@@H](C)[N+](C)(C)C(=O)Oc2cc(C)ccc2C(C)C)c1
InChIInChI=1S/C51H90N3O4.C2H6.CH4/c1-40(2)46-33-31-42(5)37-48(46)57-50(55)39-52(9,10)35-27-23-19-15-17-21-25-29-44(7)53(11,12)36-28-24-20-16-18-22-26-30-45(8)54(13,14)51(56)58-49-38-43(6)32-34-47(49)41(3)4;1-2;/h31-34,37-38,40-41,44-45H,15-30,35-36,39H2,1-14H3;1-2H3;1H4/q+3;;/t44?,45-;;/m1../s1
InChIKeyAQKQGOMDWDSJAG-RAYJNPCMSA-N
XLogP14.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.41
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 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

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
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
[10-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium
CID 159647899
2-(dimethylamino)ethyl-dimethyl-[4-(5-methyl-2-propan-2-ylphenoxy)-4-oxobutyl]azanium
CID 58592307
(5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate
CID 78894828
ethyl (5-methyl-2-propan-2-ylphenyl) carbonate
CID 162444144
(5-methyl-2-propan-2-ylphenyl) 2-(2H-tetrazol-5-yl)acetate
CID 142678181
(5-methyl-2-propan-2-ylphenyl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 3803052
(5-methyl-2-propan-2-ylphenyl) (Z)-2-methylbut-2-enoate
CID 24862589
ethyl-dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azanium
CID 163265203
(3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 680450
propan-2-yl 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 54941393

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C.CC.Cc1ccc(C(C)C)c(OC(=O)C[N+](C)(C)CCCCCCCCCC(C)[N+](C)(C)CCCCCCCCC[C@@H](C)[N+](C)(C)C(=O)Oc2cc(C)ccc2C(C)C)c1.
What is the InChIKey of [(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?
The InChIKey is AQKQGOMDWDSJAG-RAYJNPCMSA-N. The full InChI is InChI=1S/C51H90N3O4.C2H6.CH4/c1-40(2)46-33-31-42(5)37-48(46)57-50(55)39-52(9,10)35-27-23-19-15-17-21-25-29-44(7)53(11,12)36-28-24-20-16-18-22-26-30-45(8)54(13,14)51(56)58-49-38-43(6)32-34-47(49)41(3)4;1-2;/h31-34,37-38,40-41,44-45H,15-30,35-36,39H2,1-14H3;1-2H3;1H4/q+3;;/t44?,45-;;/m1../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 855.41 g/mol, XLogP of 14.56, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163265204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).