[2-[3-[4-(2-carboxyethyl)pyridin-1-ium-1-yl]propoxy]-4-(methoxymethyl)phenyl]methyl-triethylazanium;ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;ethyl(triphenyl)phosphanium;methane;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-2-yl]propan-1-ol;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;bromide;trichloride;iodide

C117H203BrCl3F6IN11O19PS+2 — CID 162234889

About [2-[3-[4-(2-carboxyethyl)pyridin-1-ium-1-yl]propoxy]-4-(methoxymethyl)phenyl]methyl-triethylazanium;ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;ethyl(triphenyl)phosphanium;methane;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-2-yl]propan-1-ol;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;bromide;trichloride;iodide

[2-[3-[4-(2-carboxyethyl)pyridin-1-ium-1-yl]propoxy]-4-(methoxymethyl)phenyl]methyl-triethylazanium;ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;ethyl(triphenyl)phosphanium;methane;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-2-yl]propan-1-ol;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;bromide;trichloride;iodide (PubChem CID 162234889) has the molecular formula C117H203BrCl3F6IN11O19PS+2 and a molecular weight of 2558.16 g/mol. Its IUPAC name is [2-[3-[4-(2-carboxyethyl)pyridin-1-ium-1-yl]propoxy]-4-(methoxymethyl)phenyl]methyl-triethylazanium;ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;ethyl(triphenyl)phosphanium;methane;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-2-yl]propan-1-ol;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;bromide;trichloride;iodide.

Molecular Properties

• Compound Name: [2-[3-[4-(2-carboxyethyl)pyridin-1-ium-1-yl]propoxy]-4-(methoxymethyl)phenyl]methyl-triethylazanium;ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;ethyl(triphenyl)phosphanium;methane;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-2-yl]propan-1-ol;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;bromide;trichloride;iodide
• PubChem CID: 162234889
• Molecular Formula: C117H203BrCl3F6IN11O19PS+2
• Molecular Weight: 2558.16 g/mol
• Exact Mass: 2554.19
• IUPAC Name: [2-[3-[4-(2-carboxyethyl)pyridin-1-ium-1-yl]propoxy]-4-(methoxymethyl)phenyl]methyl-triethylazanium;ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;ethyl(triphenyl)phosphanium;methane;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-2-yl]propan-1-ol;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;bromide;trichloride;iodide
• SMILES: C.CC[N+](C)(C)CC[N+](C)(C)CCCCCOC.CC[N+](CC)(CC)Cc1ccc(COC)cc1OCCC[n+]1ccc(CCC(=O)O)cc1.CC[N+](CC)(CC)Cc1cccc(COC)n1.CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.COCCCCS(=O)(=O)O.COCCC[n+]1ccccc1CCCO.COCCOCCOCC[N+]1(C)CCCN(C)CCN(C)CCCN(C)CC1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.[Br-].[Cl-].[Cl-].[Cl-].[I-]
• InChI: InChI=1S/C26H39N2O4.C21H47N4O3.C20H20P.C14H25N2O.C14H34N2O.C12H20NO2.C5H12O4S.2C2HF3O2.CH4.BrH.3ClH.HI/c1-5-28(6-2,7-3)20-24-11-9-23(21-31-4)19-25(24)32-18-8-15-27-16-13-22(14-17-27)10-12-26(29)30;1-22-8-6-9-24(3)13-15-25(4,14-7-10-23(2)12-11-22)16-17-27-20-21-28-19-18-26-5;1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;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;1-15-11-5-9-13-8-3-2-6-12(13)7-4-10-14;1-9-4-2-3-5-10(6,7)8;2*3-2(4,5)1(6)7;;;;;;/h9,11,13-14,16-17,19H,5-8,10,12,15,18,20-21H2,1-4H3;6-21H2,1-5H3;3-17H,2H2,1H3;8-10H,5-7,11-12H2,1-4H3;7-14H2,1-6H3;2-3,6,8,14H,4-5,7,9-11H2,1H3;2-5H2,1H3,(H,6,7,8);2*(H,6,7);1H4;5*1H/q4*+1;+2;+1;;;;;;;;;/p-5
• InChIKey: PUECIQDYSCXMMR-UHFFFAOYSA-I
• XLogP: 0.09
• TPSA: 302.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 57
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2558.16
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-(2-carboxyethyl)pyridin-1-ium-1-yl]propoxy]-4-(methoxymethyl)phenyl]methyl-triethylazanium;ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;ethyl(triphenyl)phosphanium;methane;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-2-yl]propan-1-ol;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;bromide;trichloride;iodide?

The IUPAC name of [2-[3-[4-(2-carboxyethyl)pyridin-1-ium-1-yl]propoxy]-4-(methoxymethyl)phenyl]methyl-triethylazanium;ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;ethyl(triphenyl)phosphanium;methane;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-2-yl]propan-1-ol;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;bromide;trichloride;iodide (CID 162234889) is [2-[3-[4-(2-carboxyethyl)pyridin-1-ium-1-yl]propoxy]-4-(methoxymethyl)phenyl]methyl-triethylazanium;ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;ethyl(triphenyl)phosphanium;methane;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-2-yl]propan-1-ol;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;bromide;trichloride;iodide.

What is the SMILES notation for [2-[3-[4-(2-carboxyethyl)pyridin-1-ium-1-yl]propoxy]-4-(methoxymethyl)phenyl]methyl-triethylazanium;ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;ethyl(triphenyl)phosphanium;methane;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-2-yl]propan-1-ol;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;bromide;trichloride;iodide?

The canonical SMILES for [2-[3-[4-(2-carboxyethyl)pyridin-1-ium-1-yl]propoxy]-4-(methoxymethyl)phenyl]methyl-triethylazanium;ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;ethyl(triphenyl)phosphanium;methane;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-2-yl]propan-1-ol;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;bromide;trichloride;iodide is C.CC[N+](C)(C)CC[N+](C)(C)CCCCCOC.CC[N+](CC)(CC)Cc1ccc(COC)cc1OCCC[n+]1ccc(CCC(=O)O)cc1.CC[N+](CC)(CC)Cc1cccc(COC)n1.CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.COCCCCS(=O)(=O)O.COCCC[n+]1ccccc1CCCO.COCCOCCOCC[N+]1(C)CCCN(C)CCN(C)CCCN(C)CC1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.[Br-].[Cl-].[Cl-].[Cl-].[I-].

What is the InChIKey of [2-[3-[4-(2-carboxyethyl)pyridin-1-ium-1-yl]propoxy]-4-(methoxymethyl)phenyl]methyl-triethylazanium;ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;ethyl(triphenyl)phosphanium;methane;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-2-yl]propan-1-ol;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;bromide;trichloride;iodide?

The InChIKey is PUECIQDYSCXMMR-UHFFFAOYSA-I. The full InChI is InChI=1S/C26H39N2O4.C21H47N4O3.C20H20P.C14H25N2O.C14H34N2O.C12H20NO2.C5H12O4S.2C2HF3O2.CH4.BrH.3ClH.HI/c1-5-28(6-2,7-3)20-24-11-9-23(21-31-4)19-25(24)32-18-8-15-27-16-13-22(14-17-27)10-12-26(29)30;1-22-8-6-9-24(3)13-15-25(4,14-7-10-23(2)12-11-22)16-17-27-20-21-28-19-18-26-5;1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;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;1-15-11-5-9-13-8-3-2-6-12(13)7-4-10-14;1-9-4-2-3-5-10(6,7)8;2*3-2(4,5)1(6)7;;;;;;/h9,11,13-14,16-17,19H,5-8,10,12,15,18,20-21H2,1-4H3;6-21H2,1-5H3;3-17H,2H2,1H3;8-10H,5-7,11-12H2,1-4H3;7-14H2,1-6H3;2-3,6,8,14H,4-5,7,9-11H2,1H3;2-5H2,1H3,(H,6,7,8);2*(H,6,7);1H4;5*1H/q4*+1;+2;+1;;;;;;;;;/p-5.

What are the key properties of [2-[3-[4-(2-carboxyethyl)pyridin-1-ium-1-yl]propoxy]-4-(methoxymethyl)phenyl]methyl-triethylazanium;ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;ethyl(triphenyl)phosphanium;methane;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-2-yl]propan-1-ol;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;bromide;trichloride;iodide?

[2-[3-[4-(2-carboxyethyl)pyridin-1-ium-1-yl]propoxy]-4-(methoxymethyl)phenyl]methyl-triethylazanium;ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;ethyl(triphenyl)phosphanium;methane;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-2-yl]propan-1-ol;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;bromide;trichloride;iodide has a molecular weight of 2558.16 g/mol, XLogP of 0.09, 57 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[4-(2-carboxyethyl)pyridin-1-ium-1-yl]propoxy]-4-(methoxymethyl)phenyl]methyl-triethylazanium;ethyl-[2-[5-methoxypentyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;ethyl(triphenyl)phosphanium;methane;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-2-yl]propan-1-ol;triethyl-[[6-(methoxymethyl)-2-pyridinyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;bromide;trichloride;iodide is sourced from PubChem (CID 162234889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).