[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3,5-trimethylphenyl] 4-methylbenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid;methane;[3-methyl-4-[4-(6-oxooct-7-enoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;bromide

C126H143BrF12N2O31 — CID 162189758

About [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3,5-trimethylphenyl] 4-methylbenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid;methane;[3-methyl-4-[4-(6-oxooct-7-enoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;bromide

[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3,5-trimethylphenyl] 4-methylbenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid;methane;[3-methyl-4-[4-(6-oxooct-7-enoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;bromide (PubChem CID 162189758) has the molecular formula C126H143BrF12N2O31 and a molecular weight of 2489.39 g/mol. Its IUPAC name is [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3,5-trimethylphenyl] 4-methylbenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid;methane;[3-methyl-4-[4-(6-oxooct-7-enoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;bromide.

Molecular Properties

• Compound Name: [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3,5-trimethylphenyl] 4-methylbenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid;methane;[3-methyl-4-[4-(6-oxooct-7-enoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;bromide
• PubChem CID: 162189758
• Molecular Formula: C126H143BrF12N2O31
• Molecular Weight: 2489.39 g/mol
• Exact Mass: 2486.87
• IUPAC Name: [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3,5-trimethylphenyl] 4-methylbenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid;methane;[3-methyl-4-[4-(6-oxooct-7-enoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;bromide
• SMILES: C.C.C.C.C=CC(=O)CCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)cc2C)cc1.C=CC(=O)CCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)cc2C)cc1.CCC(CC(C)C(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.Cc1ccc(C(=O)Oc2cc(C)c(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)c(C)c2C)cc1.[Br-]
• InChI: InChI=1S/C38H38O13.C36H38O9.C33H35N2O5.C15H16F12O4.4CH4.BrH/c1-4-29(39)11-7-6-8-23-46-37(43)49-31-18-14-28(15-19-31)36(42)51-33-21-20-32(25-26(33)3)48-35(41)27-12-16-30(17-13-27)50-38(44)47-24-10-9-22-45-34(40)5-2;1-4-29(37)11-7-6-8-22-41-30-18-14-28(15-19-30)36(40)45-33-21-20-32(25-26(33)3)44-35(39)27-12-16-31(17-13-27)42-23-9-10-24-43-34(38)5-2;1-22-7-9-26(10-8-22)32(36)39-30-21-23(2)31(25(4)24(30)3)40-33(37)27-11-13-29(14-12-27)38-20-19-35-17-15-28(16-18-35)34(5)6;1-3-7(4-6(2)8(28)29)9(30)31-5-11(18,19)13(22,23)15(26,27)14(24,25)12(20,21)10(16)17;;;;;/h4-5,12-21,25H,1-2,6-11,22-24H2,3H3;4-5,12-21,25H,1-2,6-11,22-24H2,3H3;7-18,21H,19-20H2,1-6H3;6-7,10H,3-5H2,1-2H3,(H,28,29);4*1H4;1H/q;;+1;;;;;;/p-1
• InChIKey: BDPVPPDDLQHTTN-UHFFFAOYSA-M
• XLogP: 24.75
• TPSA: 414.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 59
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2489.39
LogP ≤ 5	24.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3,5-trimethylphenyl] 4-methylbenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid;methane;[3-methyl-4-[4-(6-oxooct-7-enoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;bromide?

The IUPAC name of [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3,5-trimethylphenyl] 4-methylbenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid;methane;[3-methyl-4-[4-(6-oxooct-7-enoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;bromide (CID 162189758) is [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3,5-trimethylphenyl] 4-methylbenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid;methane;[3-methyl-4-[4-(6-oxooct-7-enoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;bromide.

What is the SMILES notation for [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3,5-trimethylphenyl] 4-methylbenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid;methane;[3-methyl-4-[4-(6-oxooct-7-enoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;bromide?

The canonical SMILES for [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3,5-trimethylphenyl] 4-methylbenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid;methane;[3-methyl-4-[4-(6-oxooct-7-enoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;bromide is C.C.C.C.C=CC(=O)CCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)cc2C)cc1.C=CC(=O)CCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)cc2C)cc1.CCC(CC(C)C(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.Cc1ccc(C(=O)Oc2cc(C)c(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)c(C)c2C)cc1.[Br-].

What is the InChIKey of [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3,5-trimethylphenyl] 4-methylbenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid;methane;[3-methyl-4-[4-(6-oxooct-7-enoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;bromide?

The InChIKey is BDPVPPDDLQHTTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H38O13.C36H38O9.C33H35N2O5.C15H16F12O4.4CH4.BrH/c1-4-29(39)11-7-6-8-23-46-37(43)49-31-18-14-28(15-19-31)36(42)51-33-21-20-32(25-26(33)3)48-35(41)27-12-16-30(17-13-27)50-38(44)47-24-10-9-22-45-34(40)5-2;1-4-29(37)11-7-6-8-22-41-30-18-14-28(15-19-30)36(40)45-33-21-20-32(25-26(33)3)44-35(39)27-12-16-31(17-13-27)42-23-9-10-24-43-34(38)5-2;1-22-7-9-26(10-8-22)32(36)39-30-21-23(2)31(25(4)24(30)3)40-33(37)27-11-13-29(14-12-27)38-20-19-35-17-15-28(16-18-35)34(5)6;1-3-7(4-6(2)8(28)29)9(30)31-5-11(18,19)13(22,23)15(26,27)14(24,25)12(20,21)10(16)17;;;;;/h4-5,12-21,25H,1-2,6-11,22-24H2,3H3;4-5,12-21,25H,1-2,6-11,22-24H2,3H3;7-18,21H,19-20H2,1-6H3;6-7,10H,3-5H2,1-2H3,(H,28,29);4*1H4;1H/q;;+1;;;;;;/p-1.

What are the key properties of [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3,5-trimethylphenyl] 4-methylbenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid;methane;[3-methyl-4-[4-(6-oxooct-7-enoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;bromide?

[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3,5-trimethylphenyl] 4-methylbenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid;methane;[3-methyl-4-[4-(6-oxooct-7-enoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;bromide has a molecular weight of 2489.39 g/mol, XLogP of 24.75, 59 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-2,3,5-trimethylphenyl] 4-methylbenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid;methane;[3-methyl-4-[4-(6-oxooct-7-enoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;bromide is sourced from PubChem (CID 162189758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).