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-4-yl]propanoic acid;3-[1-(3-methoxypropyl)pyridin-1-ium-2-yl]propan-1-ol;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;iodide

C70H128F6IN7O17S+2 — CID 159150181

IUPACmethane;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;3-[1-(3-methoxypropyl)pyridin-1-ium-2-yl]propan-1-ol;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;iodide
SMILESC.CC[N+](CC)(CC)Cc1ccc(COC)cc1.COCCCCS(=O)(=O)O.COCCC[n+]1ccc(CCC(=O)O)cc1.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.[I-]
InChIInChI=1S/C21H47N4O3.C15H26NO.C12H17NO3.C12H20NO2.C5H12O4S.2C2HF3O2.CH4.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;1-16-10-2-7-13-8-5-11(6-9-13)3-4-12(14)15;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;;/h6-21H2,1-5H3;8-11H,5-7,12-13H2,1-4H3;5-6,8-9H,2-4,7,10H2,1H3;2-3,6,8,14H,4-5,7,9-11H2,1H3;2-5H2,1H3,(H,6,7,8);2*(H,6,7);1H4;1H/q2*+1;;+1;;;;;/p-1
InChIKeyBDTRFKRQDRGBBE-UHFFFAOYSA-M
MW1612.78 g/mol
LogP3.75
Rot. Bonds35

About 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-4-yl]propanoic acid;3-[1-(3-methoxypropyl)pyridin-1-ium-2-yl]propan-1-ol;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;iodide

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-4-yl]propanoic acid;3-[1-(3-methoxypropyl)pyridin-1-ium-2-yl]propan-1-ol;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;iodide (PubChem CID 159150181) has the molecular formula C70H128F6IN7O17S+2 and a molecular weight of 1612.78 g/mol. Its IUPAC name is 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-4-yl]propanoic acid;3-[1-(3-methoxypropyl)pyridin-1-ium-2-yl]propan-1-ol;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;iodide.

Molecular Properties

Compound Namemethane;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;3-[1-(3-methoxypropyl)pyridin-1-ium-2-yl]propan-1-ol;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;iodide
PubChem CID159150181
Molecular FormulaC70H128F6IN7O17S+2
Molecular Weight1612.78 g/mol
Exact Mass1611.80
IUPAC Namemethane;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;3-[1-(3-methoxypropyl)pyridin-1-ium-2-yl]propan-1-ol;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;iodide
SMILESC.CC[N+](CC)(CC)Cc1ccc(COC)cc1.COCCCCS(=O)(=O)O.COCCC[n+]1ccc(CCC(=O)O)cc1.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.[I-]
InChIInChI=1S/C21H47N4O3.C15H26NO.C12H17NO3.C12H20NO2.C5H12O4S.2C2HF3O2.CH4.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;1-16-10-2-7-13-8-5-11(6-9-13)3-4-12(14)15;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;;/h6-21H2,1-5H3;8-11H,5-7,12-13H2,1-4H3;5-6,8-9H,2-4,7,10H2,1H3;2-3,6,8,14H,4-5,7,9-11H2,1H3;2-5H2,1H3,(H,6,7,8);2*(H,6,7);1H4;1H/q2*+1;;+1;;;;;/p-1
InChIKeyBDTRFKRQDRGBBE-UHFFFAOYSA-M
XLogP3.75
TPSA271.42 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001612.78
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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 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-4-yl]propanoic acid;3-[1-(3-methoxypropyl)pyridin-1-ium-2-yl]propan-1-ol;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-4-yl]propanoic acid;3-[1-(3-methoxypropyl)pyridin-1-ium-2-yl]propan-1-ol;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;iodide?
The IUPAC name of 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-4-yl]propanoic acid;3-[1-(3-methoxypropyl)pyridin-1-ium-2-yl]propan-1-ol;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;iodide (CID 159150181) is 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-4-yl]propanoic acid;3-[1-(3-methoxypropyl)pyridin-1-ium-2-yl]propan-1-ol;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;iodide.
What is the SMILES notation for 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-4-yl]propanoic acid;3-[1-(3-methoxypropyl)pyridin-1-ium-2-yl]propan-1-ol;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;iodide?
The canonical SMILES for 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-4-yl]propanoic acid;3-[1-(3-methoxypropyl)pyridin-1-ium-2-yl]propan-1-ol;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;iodide is C.CC[N+](CC)(CC)Cc1ccc(COC)cc1.COCCCCS(=O)(=O)O.COCCC[n+]1ccc(CCC(=O)O)cc1.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.[I-].
What is the InChIKey of 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-4-yl]propanoic acid;3-[1-(3-methoxypropyl)pyridin-1-ium-2-yl]propan-1-ol;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;iodide?
The InChIKey is BDTRFKRQDRGBBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H47N4O3.C15H26NO.C12H17NO3.C12H20NO2.C5H12O4S.2C2HF3O2.CH4.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;1-16-10-2-7-13-8-5-11(6-9-13)3-4-12(14)15;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;;/h6-21H2,1-5H3;8-11H,5-7,12-13H2,1-4H3;5-6,8-9H,2-4,7,10H2,1H3;2-3,6,8,14H,4-5,7,9-11H2,1H3;2-5H2,1H3,(H,6,7,8);2*(H,6,7);1H4;1H/q2*+1;;+1;;;;;/p-1.
What are the key properties of 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-4-yl]propanoic acid;3-[1-(3-methoxypropyl)pyridin-1-ium-2-yl]propan-1-ol;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;iodide?
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-4-yl]propanoic acid;3-[1-(3-methoxypropyl)pyridin-1-ium-2-yl]propan-1-ol;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;iodide has a molecular weight of 1612.78 g/mol, XLogP of 3.75, 35 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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-4-yl]propanoic acid;3-[1-(3-methoxypropyl)pyridin-1-ium-2-yl]propan-1-ol;triethyl-[[4-(methoxymethyl)phenyl]methyl]azanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid;iodide is sourced from PubChem (CID 159150181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).