ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;4-methoxybutane-1-sulfonic acid;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1,4,8,11-tetramethyl-4,8,11-triaza-1-azoniacyclotetradecane;3-[1-(3-methoxypropyl)pyridin-1-ium-4-yl]propanoic acid;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetic acid;trichloride;iodide

C83H163Cl3F3IN10O15S+2 — CID 159706396

IUPACethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;4-methoxybutane-1-sulfonic acid;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1,4,8,11-tetramethyl-4,8,11-triaza-1-azoniacyclotetradecane;3-[1-(3-methoxypropyl)pyridin-1-ium-4-yl]propanoic acid;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetic acid;trichloride;iodide
SMILESCC[N+](C)(C)CC[N+](C)(C)CCCCCOC.CC[N+](CC)(CC)Cc1ccc(COC)cc1.CC[N+](CC)(CC)Cc1cccc(COC)n1.COCCCCS(=O)(=O)O.COCCC[n+]1ccc(CCC(=O)O)cc1.COCCOCCOCC[N+]1(C)CCCN(C)CCN(C)CCCN(C)CC1.O=C(O)C(F)(F)F.[Cl-].[Cl-].[Cl-].[I-]
InChIInChI=1S/C21H47N4O3.C15H26NO.C14H25N2O.C14H34N2O.C12H17NO3.C5H12O4S.C2HF3O2.3ClH.HI/c1-22-8-6-9-24(3)13-15-25(4,14-7-10-23(2)12-11-22)16-17-27-20-21-28-19-18-26-5;1-5-16(6-2,7-3)12-14-8-10-15(11-9-14)13-17-4;1-5-16(6-2,7-3)11-13-9-8-10-14(15-13)12-17-4;1-7-15(2,3)12-13-16(4,5)11-9-8-10-14-17-6;1-16-10-2-7-13-8-5-11(6-9-13)3-4-12(14)15;1-9-4-2-3-5-10(6,7)8;3-2(4,5)1(6)7;;;;/h6-21H2,1-5H3;8-11H,5-7,12-13H2,1-4H3;8-10H,5-7,11-12H2,1-4H3;7-14H2,1-6H3;5-6,8-9H,2-4,7,10H2,1H3;2-5H2,1H3,(H,6,7,8);(H,6,7);4*1H/q3*+1;+2;;;;;;;/p-3
InChIKeyYLASSJCNODNVAM-UHFFFAOYSA-K
MW1863.60 g/mol
LogP-1.53
Rot. Bonds45

About ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;4-methoxybutane-1-sulfonic acid;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1,4,8,11-tetramethyl-4,8,11-triaza-1-azoniacyclotetradecane;3-[1-(3-methoxypropyl)pyridin-1-ium-4-yl]propanoic acid;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetic acid;trichloride;iodide

ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;4-methoxybutane-1-sulfonic acid;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1,4,8,11-tetramethyl-4,8,11-triaza-1-azoniacyclotetradecane;3-[1-(3-methoxypropyl)pyridin-1-ium-4-yl]propanoic acid;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetic acid;trichloride;iodide (PubChem CID 159706396) has the molecular formula C83H163Cl3F3IN10O15S+2 and a molecular weight of 1863.60 g/mol. Its IUPAC name is ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;4-methoxybutane-1-sulfonic acid;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1,4,8,11-tetramethyl-4,8,11-triaza-1-azoniacyclotetradecane;3-[1-(3-methoxypropyl)pyridin-1-ium-4-yl]propanoic acid;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetic acid;trichloride;iodide.

Molecular Properties

Compound Nameethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;4-methoxybutane-1-sulfonic acid;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1,4,8,11-tetramethyl-4,8,11-triaza-1-azoniacyclotetradecane;3-[1-(3-methoxypropyl)pyridin-1-ium-4-yl]propanoic acid;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetic acid;trichloride;iodide
PubChem CID159706396
Molecular FormulaC83H163Cl3F3IN10O15S+2
Molecular Weight1863.60 g/mol
Exact Mass1861.01
IUPAC Nameethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;4-methoxybutane-1-sulfonic acid;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1,4,8,11-tetramethyl-4,8,11-triaza-1-azoniacyclotetradecane;3-[1-(3-methoxypropyl)pyridin-1-ium-4-yl]propanoic acid;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetic acid;trichloride;iodide
SMILESCC[N+](C)(C)CC[N+](C)(C)CCCCCOC.CC[N+](CC)(CC)Cc1ccc(COC)cc1.CC[N+](CC)(CC)Cc1cccc(COC)n1.COCCCCS(=O)(=O)O.COCCC[n+]1ccc(CCC(=O)O)cc1.COCCOCCOCC[N+]1(C)CCCN(C)CCN(C)CCCN(C)CC1.O=C(O)C(F)(F)F.[Cl-].[Cl-].[Cl-].[I-]
InChIInChI=1S/C21H47N4O3.C15H26NO.C14H25N2O.C14H34N2O.C12H17NO3.C5H12O4S.C2HF3O2.3ClH.HI/c1-22-8-6-9-24(3)13-15-25(4,14-7-10-23(2)12-11-22)16-17-27-20-21-28-19-18-26-5;1-5-16(6-2,7-3)12-14-8-10-15(11-9-14)13-17-4;1-5-16(6-2,7-3)11-13-9-8-10-14(15-13)12-17-4;1-7-15(2,3)12-13-16(4,5)11-9-8-10-14-17-6;1-16-10-2-7-13-8-5-11(6-9-13)3-4-12(14)15;1-9-4-2-3-5-10(6,7)8;3-2(4,5)1(6)7;;;;/h6-21H2,1-5H3;8-11H,5-7,12-13H2,1-4H3;8-10H,5-7,11-12H2,1-4H3;7-14H2,1-6H3;5-6,8-9H,2-4,7,10H2,1H3;2-5H2,1H3,(H,6,7,8);(H,6,7);4*1H/q3*+1;+2;;;;;;;/p-3
InChIKeyYLASSJCNODNVAM-UHFFFAOYSA-K
XLogP-1.53
TPSA229.30 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds45
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001863.60
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;4-methoxybutane-1-sulfonic acid;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1,4,8,11-tetramethyl-4,8,11-triaza-1-azoniacyclotetradecane;3-[1-(3-methoxypropyl)pyridin-1-ium-4-yl]propanoic acid;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetic acid;trichloride;iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;4-methoxybutane-1-sulfonic acid;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1,4,8,11-tetramethyl-4,8,11-triaza-1-azoniacyclotetradecane;3-[1-(3-methoxypropyl)pyridin-1-ium-4-yl]propanoic acid;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetic acid;trichloride;iodide?
The IUPAC name of ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;4-methoxybutane-1-sulfonic acid;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1,4,8,11-tetramethyl-4,8,11-triaza-1-azoniacyclotetradecane;3-[1-(3-methoxypropyl)pyridin-1-ium-4-yl]propanoic acid;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetic acid;trichloride;iodide (CID 159706396) is ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;4-methoxybutane-1-sulfonic acid;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1,4,8,11-tetramethyl-4,8,11-triaza-1-azoniacyclotetradecane;3-[1-(3-methoxypropyl)pyridin-1-ium-4-yl]propanoic acid;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetic acid;trichloride;iodide.
What is the SMILES notation for ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;4-methoxybutane-1-sulfonic acid;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1,4,8,11-tetramethyl-4,8,11-triaza-1-azoniacyclotetradecane;3-[1-(3-methoxypropyl)pyridin-1-ium-4-yl]propanoic acid;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetic acid;trichloride;iodide?
The canonical SMILES for ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;4-methoxybutane-1-sulfonic acid;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1,4,8,11-tetramethyl-4,8,11-triaza-1-azoniacyclotetradecane;3-[1-(3-methoxypropyl)pyridin-1-ium-4-yl]propanoic acid;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetic acid;trichloride;iodide is CC[N+](C)(C)CC[N+](C)(C)CCCCCOC.CC[N+](CC)(CC)Cc1ccc(COC)cc1.CC[N+](CC)(CC)Cc1cccc(COC)n1.COCCCCS(=O)(=O)O.COCCC[n+]1ccc(CCC(=O)O)cc1.COCCOCCOCC[N+]1(C)CCCN(C)CCN(C)CCCN(C)CC1.O=C(O)C(F)(F)F.[Cl-].[Cl-].[Cl-].[I-].
What is the InChIKey of ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;4-methoxybutane-1-sulfonic acid;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1,4,8,11-tetramethyl-4,8,11-triaza-1-azoniacyclotetradecane;3-[1-(3-methoxypropyl)pyridin-1-ium-4-yl]propanoic acid;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetic acid;trichloride;iodide?
The InChIKey is YLASSJCNODNVAM-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H47N4O3.C15H26NO.C14H25N2O.C14H34N2O.C12H17NO3.C5H12O4S.C2HF3O2.3ClH.HI/c1-22-8-6-9-24(3)13-15-25(4,14-7-10-23(2)12-11-22)16-17-27-20-21-28-19-18-26-5;1-5-16(6-2,7-3)12-14-8-10-15(11-9-14)13-17-4;1-5-16(6-2,7-3)11-13-9-8-10-14(15-13)12-17-4;1-7-15(2,3)12-13-16(4,5)11-9-8-10-14-17-6;1-16-10-2-7-13-8-5-11(6-9-13)3-4-12(14)15;1-9-4-2-3-5-10(6,7)8;3-2(4,5)1(6)7;;;;/h6-21H2,1-5H3;8-11H,5-7,12-13H2,1-4H3;8-10H,5-7,11-12H2,1-4H3;7-14H2,1-6H3;5-6,8-9H,2-4,7,10H2,1H3;2-5H2,1H3,(H,6,7,8);(H,6,7);4*1H/q3*+1;+2;;;;;;;/p-3.
What are the key properties of ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;4-methoxybutane-1-sulfonic acid;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1,4,8,11-tetramethyl-4,8,11-triaza-1-azoniacyclotetradecane;3-[1-(3-methoxypropyl)pyridin-1-ium-4-yl]propanoic acid;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetic acid;trichloride;iodide?
ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;4-methoxybutane-1-sulfonic acid;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1,4,8,11-tetramethyl-4,8,11-triaza-1-azoniacyclotetradecane;3-[1-(3-methoxypropyl)pyridin-1-ium-4-yl]propanoic acid;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetic acid;trichloride;iodide has a molecular weight of 1863.60 g/mol, XLogP of -1.53, 45 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;4-methoxybutane-1-sulfonic acid;1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1,4,8,11-tetramethyl-4,8,11-triaza-1-azoniacyclotetradecane;3-[1-(3-methoxypropyl)pyridin-1-ium-4-yl]propanoic acid;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetic acid;trichloride;iodide is sourced from PubChem (CID 159706396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).