benzyl 3-[3-[2-(2-propoxyethoxy)ethoxy]prop-1-ynyl]benzoate;2-[2-[2-[3-(3-carboxyphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl-triethylazanium;2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethyl-triethylazanium;triethyl-[2-[2-[2-[3-(3-phenylmethoxycarbonylphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl]azanium;2,2,2-trifluoroacetate

C123H163F6N7O22+2 — CID 158812967

About benzyl 3-[3-[2-(2-propoxyethoxy)ethoxy]prop-1-ynyl]benzoate;2-[2-[2-[3-(3-carboxyphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl-triethylazanium;2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethyl-triethylazanium;triethyl-[2-[2-[2-[3-(3-phenylmethoxycarbonylphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl]azanium;2,2,2-trifluoroacetate

benzyl 3-[3-[2-(2-propoxyethoxy)ethoxy]prop-1-ynyl]benzoate;2-[2-[2-[3-(3-carboxyphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl-triethylazanium;2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethyl-triethylazanium;triethyl-[2-[2-[2-[3-(3-phenylmethoxycarbonylphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl]azanium;2,2,2-trifluoroacetate (PubChem CID 158812967) has the molecular formula C123H163F6N7O22+2 and a molecular weight of 2205.67 g/mol. Its IUPAC name is benzyl 3-[3-[2-(2-propoxyethoxy)ethoxy]prop-1-ynyl]benzoate;2-[2-[2-[3-(3-carboxyphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl-triethylazanium;2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethyl-triethylazanium;triethyl-[2-[2-[2-[3-(3-phenylmethoxycarbonylphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: benzyl 3-[3-[2-(2-propoxyethoxy)ethoxy]prop-1-ynyl]benzoate;2-[2-[2-[3-(3-carboxyphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl-triethylazanium;2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethyl-triethylazanium;triethyl-[2-[2-[2-[3-(3-phenylmethoxycarbonylphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl]azanium;2,2,2-trifluoroacetate
• PubChem CID: 158812967
• Molecular Formula: C123H163F6N7O22+2
• Molecular Weight: 2205.67 g/mol
• Exact Mass: 2204.17
• IUPAC Name: benzyl 3-[3-[2-(2-propoxyethoxy)ethoxy]prop-1-ynyl]benzoate;2-[2-[2-[3-(3-carboxyphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl-triethylazanium;2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethyl-triethylazanium;triethyl-[2-[2-[2-[3-(3-phenylmethoxycarbonylphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl]azanium;2,2,2-trifluoroacetate
• SMILES: CCCOCCOCCOCC#Cc1cccc(C(=O)OCc2ccccc2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCC[N+](CC)(CC)CC)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CC[N+](CC)(CC)CCOCCOCCOCC#Cc1cccc(C(=O)O)c1.CC[N+](CC)(CC)CCOCCOCCOCC#Cc1cccc(C(=O)OCc2ccccc2)c1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C46H60F3N5O5.C29H40NO5.C24H28O5.C22H33NO5.C2HF3O2/c1-6-53(7-2)40-19-20-42(41(33-40)43-32-38(21-22-50-43)44(55)51-34-36-15-12-18-39(31-36)46(47,48)49)52-45(56)37-17-11-14-35(30-37)16-13-24-57-26-28-59-29-27-58-25-23-54(8-3,9-4)10-5;1-4-30(5-2,6-3)17-19-33-21-23-34-22-20-32-18-11-15-26-14-10-16-28(24-26)29(31)35-25-27-12-8-7-9-13-27;1-2-13-26-15-17-28-18-16-27-14-7-11-21-10-6-12-23(19-21)24(25)29-20-22-8-4-3-5-9-22;1-4-23(5-2,6-3)12-14-27-16-18-28-17-15-26-13-8-10-20-9-7-11-21(19-20)22(24)25;3-2(4,5)1(6)7/h11-12,14-15,17-22,30-33H,6-10,13,16,23-29,34H2,1-5H3,(H-,50,51,52,55,56);7-10,12-14,16,24H,4-6,17-23,25H2,1-3H3;3-6,8-10,12,19H,2,13-18,20H2,1H3;7,9,11,19H,4-6,12-18H2,1-3H3;(H,6,7)/q;+1;;;/p+1
• InChIKey: KRTNGCPYILMEQG-UHFFFAOYSA-O
• XLogP: 18.79
• TPSA: 315.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 67
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2205.67
LogP ≤ 5	18.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-[2-(2-propoxyethoxy)ethoxy]prop-1-ynyl]benzoate;2-[2-[2-[3-(3-carboxyphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl-triethylazanium;2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethyl-triethylazanium;triethyl-[2-[2-[2-[3-(3-phenylmethoxycarbonylphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl]azanium;2,2,2-trifluoroacetate?

The IUPAC name of benzyl 3-[3-[2-(2-propoxyethoxy)ethoxy]prop-1-ynyl]benzoate;2-[2-[2-[3-(3-carboxyphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl-triethylazanium;2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethyl-triethylazanium;triethyl-[2-[2-[2-[3-(3-phenylmethoxycarbonylphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl]azanium;2,2,2-trifluoroacetate (CID 158812967) is benzyl 3-[3-[2-(2-propoxyethoxy)ethoxy]prop-1-ynyl]benzoate;2-[2-[2-[3-(3-carboxyphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl-triethylazanium;2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethyl-triethylazanium;triethyl-[2-[2-[2-[3-(3-phenylmethoxycarbonylphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for benzyl 3-[3-[2-(2-propoxyethoxy)ethoxy]prop-1-ynyl]benzoate;2-[2-[2-[3-(3-carboxyphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl-triethylazanium;2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethyl-triethylazanium;triethyl-[2-[2-[2-[3-(3-phenylmethoxycarbonylphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for benzyl 3-[3-[2-(2-propoxyethoxy)ethoxy]prop-1-ynyl]benzoate;2-[2-[2-[3-(3-carboxyphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl-triethylazanium;2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethyl-triethylazanium;triethyl-[2-[2-[2-[3-(3-phenylmethoxycarbonylphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl]azanium;2,2,2-trifluoroacetate is CCCOCCOCCOCC#Cc1cccc(C(=O)OCc2ccccc2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCC[N+](CC)(CC)CC)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CC[N+](CC)(CC)CCOCCOCCOCC#Cc1cccc(C(=O)O)c1.CC[N+](CC)(CC)CCOCCOCCOCC#Cc1cccc(C(=O)OCc2ccccc2)c1.O=C([O-])C(F)(F)F.

What is the InChIKey of benzyl 3-[3-[2-(2-propoxyethoxy)ethoxy]prop-1-ynyl]benzoate;2-[2-[2-[3-(3-carboxyphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl-triethylazanium;2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethyl-triethylazanium;triethyl-[2-[2-[2-[3-(3-phenylmethoxycarbonylphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl]azanium;2,2,2-trifluoroacetate?

The InChIKey is KRTNGCPYILMEQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H60F3N5O5.C29H40NO5.C24H28O5.C22H33NO5.C2HF3O2/c1-6-53(7-2)40-19-20-42(41(33-40)43-32-38(21-22-50-43)44(55)51-34-36-15-12-18-39(31-36)46(47,48)49)52-45(56)37-17-11-14-35(30-37)16-13-24-57-26-28-59-29-27-58-25-23-54(8-3,9-4)10-5;1-4-30(5-2,6-3)17-19-33-21-23-34-22-20-32-18-11-15-26-14-10-16-28(24-26)29(31)35-25-27-12-8-7-9-13-27;1-2-13-26-15-17-28-18-16-27-14-7-11-21-10-6-12-23(19-21)24(25)29-20-22-8-4-3-5-9-22;1-4-23(5-2,6-3)12-14-27-16-18-28-17-15-26-13-8-10-20-9-7-11-21(19-20)22(24)25;3-2(4,5)1(6)7/h11-12,14-15,17-22,30-33H,6-10,13,16,23-29,34H2,1-5H3,(H-,50,51,52,55,56);7-10,12-14,16,24H,4-6,17-23,25H2,1-3H3;3-6,8-10,12,19H,2,13-18,20H2,1H3;7,9,11,19H,4-6,12-18H2,1-3H3;(H,6,7)/q;+1;;;/p+1.

What are the key properties of benzyl 3-[3-[2-(2-propoxyethoxy)ethoxy]prop-1-ynyl]benzoate;2-[2-[2-[3-(3-carboxyphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl-triethylazanium;2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethyl-triethylazanium;triethyl-[2-[2-[2-[3-(3-phenylmethoxycarbonylphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl]azanium;2,2,2-trifluoroacetate?

benzyl 3-[3-[2-(2-propoxyethoxy)ethoxy]prop-1-ynyl]benzoate;2-[2-[2-[3-(3-carboxyphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl-triethylazanium;2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethyl-triethylazanium;triethyl-[2-[2-[2-[3-(3-phenylmethoxycarbonylphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 2205.67 g/mol, XLogP of 18.79, 67 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[3-[2-(2-propoxyethoxy)ethoxy]prop-1-ynyl]benzoate;2-[2-[2-[3-(3-carboxyphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl-triethylazanium;2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethyl-triethylazanium;triethyl-[2-[2-[2-[3-(3-phenylmethoxycarbonylphenyl)prop-2-ynoxy]ethoxy]ethoxy]ethyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 158812967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).