[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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;hydrobromide

C124H140BrF12N2O33+ — CID 160774351

IUPAC[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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;hydrobromide
SMILESBr.C.C.C.C.C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)c(C)c2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)c(C)c2)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
InChIInChI=1S/C37H36O14.C35H36O10.C33H35N2O5.C15H16F12O4.4CH4.BrH/c1-4-32(38)44-20-6-8-22-46-36(42)49-28-14-10-26(11-15-28)34(40)48-30-18-19-31(25(3)24-30)51-35(41)27-12-16-29(17-13-27)50-37(43)47-23-9-7-21-45-33(39)5-2;1-4-32(36)42-22-8-6-20-40-28-14-10-26(11-15-28)34(38)44-30-18-19-31(25(3)24-30)45-35(39)27-12-16-29(17-13-27)41-21-7-9-23-43-33(37)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;;;;;/h4-5,10-19,24H,1-2,6-9,20-23H2,3H3;4-5,10-19,24H,1-2,6-9,20-23H2,3H3;7-18,21H,19-20H2,1-6H3;6-7,10H,3-5H2,1-2H3,(H,28,29);4*1H4;1H/q;;+1;;;;;;
InChIKeySPCGAYTXMBEMBZ-UHFFFAOYSA-N
MW2494.34 g/mol
LogP26.71
Rot. Bonds57

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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;hydrobromide

[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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;hydrobromide (PubChem CID 160774351) has the molecular formula C124H140BrF12N2O33+ and a molecular weight of 2494.34 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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;hydrobromide.

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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;hydrobromide
PubChem CID160774351
Molecular FormulaC124H140BrF12N2O33+
Molecular Weight2494.34 g/mol
Exact Mass2491.83
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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;hydrobromide
SMILESBr.C.C.C.C.C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)c(C)c2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)c(C)c2)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
InChIInChI=1S/C37H36O14.C35H36O10.C33H35N2O5.C15H16F12O4.4CH4.BrH/c1-4-32(38)44-20-6-8-22-46-36(42)49-28-14-10-26(11-15-28)34(40)48-30-18-19-31(25(3)24-30)51-35(41)27-12-16-29(17-13-27)50-37(43)47-23-9-7-21-45-33(39)5-2;1-4-32(36)42-22-8-6-20-40-28-14-10-26(11-15-28)34(38)44-30-18-19-31(25(3)24-30)45-35(39)27-12-16-29(17-13-27)41-21-7-9-23-43-33(37)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;;;;;/h4-5,10-19,24H,1-2,6-9,20-23H2,3H3;4-5,10-19,24H,1-2,6-9,20-23H2,3H3;7-18,21H,19-20H2,1-6H3;6-7,10H,3-5H2,1-2H3,(H,28,29);4*1H4;1H/q;;+1;;;;;;
InChIKeySPCGAYTXMBEMBZ-UHFFFAOYSA-N
XLogP26.71
TPSA432.47 Ų
H-Bond Donors1
H-Bond Acceptors33
Rotatable Bonds57
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002494.34
LogP ≤ 526.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1033

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'}

Analyze [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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;hydrobromide with MolForge

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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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;hydrobromide?
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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;hydrobromide (CID 160774351) 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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;hydrobromide.
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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;hydrobromide?
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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;hydrobromide is Br.C.C.C.C.C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)c(C)c2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)c(C)c2)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.
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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;hydrobromide?
The InChIKey is SPCGAYTXMBEMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36O14.C35H36O10.C33H35N2O5.C15H16F12O4.4CH4.BrH/c1-4-32(38)44-20-6-8-22-46-36(42)49-28-14-10-26(11-15-28)34(40)48-30-18-19-31(25(3)24-30)51-35(41)27-12-16-29(17-13-27)50-37(43)47-23-9-7-21-45-33(39)5-2;1-4-32(36)42-22-8-6-20-40-28-14-10-26(11-15-28)34(38)44-30-18-19-31(25(3)24-30)45-35(39)27-12-16-29(17-13-27)41-21-7-9-23-43-33(37)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;;;;;/h4-5,10-19,24H,1-2,6-9,20-23H2,3H3;4-5,10-19,24H,1-2,6-9,20-23H2,3H3;7-18,21H,19-20H2,1-6H3;6-7,10H,3-5H2,1-2H3,(H,28,29);4*1H4;1H/q;;+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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;hydrobromide?
[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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;hydrobromide has a molecular weight of 2494.34 g/mol, XLogP of 26.71, 57 rotatable bonds, 1 hydrogen bond donors, and 33 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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;hydrobromide is sourced from PubChem (CID 160774351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).