1-methyl-4-[1-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;bis(propan-2-one);bis([35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate);tetrahexafluorophosphate;dihydrate

C120H146F24N8O32P4 — CID 139037411

IUPAC1-methyl-4-[1-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;bis(propan-2-one);bis([35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate);tetrahexafluorophosphate;dihydrate
SMILESCC(C)=O.CC(C)=O.C[n+]1ccc(-c2cc[n+](Cc3ccc(C[n+]4ccc(-c5cc[n+](C)cc5)cc4)cc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.O=C(OCc1cc2cc(c1)OCCOCCOCCOCCOc1cc(COC(=O)c3ccccn3)cc(c1)OCCOCCOCCOCCO2)c1ccccn1.O=C(OCc1cc2cc(c1)OCCOCCOCCOCCOc1cc(COC(=O)c3ccccn3)cc(c1)OCCOCCOCCOCCO2)c1ccccn1
InChIInChI=1S/2C42H50N2O14.C30H30N4.2C3H6O.4F6P.2H2O/c2*45-41(39-5-1-3-7-43-39)57-31-33-25-35-29-36(26-33)54-22-18-50-14-10-48-12-16-52-20-24-56-38-28-34(32-58-42(46)40-6-2-4-8-44-40)27-37(30-38)55-23-19-51-15-11-47-9-13-49-17-21-53-35;1-31-15-7-27(8-16-31)29-11-19-33(20-12-29)23-25-3-5-26(6-4-25)24-34-21-13-30(14-22-34)28-9-17-32(2)18-10-28;2*1-3(2)4;4*1-7(2,3,4,5)6;;/h2*1-8,25-30H,9-24,31-32H2;3-22H,23-24H2,1-2H3;2*1-2H3;;;;;2*1H2/q;;+4;;;4*-1;;
InChIKeyVXSZUOUXSNQLNU-UHFFFAOYSA-N
MW2792.36 g/mol
LogP25.45
Rot. Bonds18

About 1-methyl-4-[1-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;bis(propan-2-one);bis([35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate);tetrahexafluorophosphate;dihydrate

1-methyl-4-[1-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;bis(propan-2-one);bis([35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate);tetrahexafluorophosphate;dihydrate (PubChem CID 139037411) has the molecular formula C120H146F24N8O32P4 and a molecular weight of 2792.36 g/mol. Its IUPAC name is 1-methyl-4-[1-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;bis(propan-2-one);bis([35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate);tetrahexafluorophosphate;dihydrate.

Molecular Properties

Compound Name1-methyl-4-[1-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;bis(propan-2-one);bis([35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate);tetrahexafluorophosphate;dihydrate
PubChem CID139037411
Molecular FormulaC120H146F24N8O32P4
Molecular Weight2792.36 g/mol
Exact Mass2790.86
IUPAC Name1-methyl-4-[1-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;bis(propan-2-one);bis([35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate);tetrahexafluorophosphate;dihydrate
SMILESCC(C)=O.CC(C)=O.C[n+]1ccc(-c2cc[n+](Cc3ccc(C[n+]4ccc(-c5cc[n+](C)cc5)cc4)cc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.O=C(OCc1cc2cc(c1)OCCOCCOCCOCCOc1cc(COC(=O)c3ccccn3)cc(c1)OCCOCCOCCOCCO2)c1ccccn1.O=C(OCc1cc2cc(c1)OCCOCCOCCOCCOc1cc(COC(=O)c3ccccn3)cc(c1)OCCOCCOCCOCCO2)c1ccccn1
InChIInChI=1S/2C42H50N2O14.C30H30N4.2C3H6O.4F6P.2H2O/c2*45-41(39-5-1-3-7-43-39)57-31-33-25-35-29-36(26-33)54-22-18-50-14-10-48-12-16-52-20-24-56-38-28-34(32-58-42(46)40-6-2-4-8-44-40)27-37(30-38)55-23-19-51-15-11-47-9-13-49-17-21-53-35;1-31-15-7-27(8-16-31)29-11-19-33(20-12-29)23-25-3-5-26(6-4-25)24-34-21-13-30(14-22-34)28-9-17-32(2)18-10-28;2*1-3(2)4;4*1-7(2,3,4,5)6;;/h2*1-8,25-30H,9-24,31-32H2;3-22H,23-24H2,1-2H3;2*1-2H3;;;;;2*1H2/q;;+4;;;4*-1;;
InChIKeyVXSZUOUXSNQLNU-UHFFFAOYSA-N
XLogP25.45
TPSA454.02 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds18
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002792.36
LogP ≤ 525.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methyl-4-[1-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;bis(propan-2-one);bis([35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate);tetrahexafluorophosphate;dihydrate with MolForge

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Related Compounds

1-[[3,5-Bis(phenylmethoxy)phenyl]methyl]-4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;methyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 158619126
3,3-Difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane
CID 159602554
[35-(Pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate
CID 101958798
Tris(1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium);bis(propan-2-one);bis([35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate);hexahexafluorophosphate
CID 139037344
1-Methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;[35-(1,8-naphthyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 1,8-naphthyridine-2-carboxylate;dihexafluorophosphate
CID 139037345
acetonitrile;1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;5,8,11,14,21,24,27,30,34,42-decaoxa-44-azapentacyclo[16.14.11.136,40.04,31.015,20]tetratetraconta-1(32),2,4(31),15(20),16,18,36(44),37,39-nonaene-35,41-dione;dihexafluorophosphate
CID 139037534
4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;propan-2-one;dihexafluorophosphate
CID 139037535
Dibenzo-24-crown-8-Based Cryptand/Paraquat [2]Catenane
CID 139037990
4,7,10,13,16,22,25,28,31,34,38,46-Dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tris(propan-2-one);dihexafluorophosphate
CID 139089427
7,10-Diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;5,8,11,14,17,24,27,30,33,36,40,48-dodecaoxa-50-azapentacyclo[19.17.11.142,46.04,37.018,23]pentaconta-1(38),2,4(37),18(23),19,21,42(50),43,45-nonaene-41,47-dione;dihexafluorophosphate
CID 139090881
7,10-Diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;[35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate;dihexafluorophosphate
CID 139182072
1-benzyl-4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium;[35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate;dihexafluorophosphate
CID 139182073

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;bis(propan-2-one);bis([35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate);tetrahexafluorophosphate;dihydrate?
The IUPAC name of 1-methyl-4-[1-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;bis(propan-2-one);bis([35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate);tetrahexafluorophosphate;dihydrate (CID 139037411) is 1-methyl-4-[1-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;bis(propan-2-one);bis([35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate);tetrahexafluorophosphate;dihydrate.
What is the SMILES notation for 1-methyl-4-[1-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;bis(propan-2-one);bis([35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate);tetrahexafluorophosphate;dihydrate?
The canonical SMILES for 1-methyl-4-[1-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;bis(propan-2-one);bis([35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate);tetrahexafluorophosphate;dihydrate is CC(C)=O.CC(C)=O.C[n+]1ccc(-c2cc[n+](Cc3ccc(C[n+]4ccc(-c5cc[n+](C)cc5)cc4)cc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.O=C(OCc1cc2cc(c1)OCCOCCOCCOCCOc1cc(COC(=O)c3ccccn3)cc(c1)OCCOCCOCCOCCO2)c1ccccn1.O=C(OCc1cc2cc(c1)OCCOCCOCCOCCOc1cc(COC(=O)c3ccccn3)cc(c1)OCCOCCOCCOCCO2)c1ccccn1.
What is the InChIKey of 1-methyl-4-[1-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;bis(propan-2-one);bis([35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate);tetrahexafluorophosphate;dihydrate?
The InChIKey is VXSZUOUXSNQLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H50N2O14.C30H30N4.2C3H6O.4F6P.2H2O/c2*45-41(39-5-1-3-7-43-39)57-31-33-25-35-29-36(26-33)54-22-18-50-14-10-48-12-16-52-20-24-56-38-28-34(32-58-42(46)40-6-2-4-8-44-40)27-37(30-38)55-23-19-51-15-11-47-9-13-49-17-21-53-35;1-31-15-7-27(8-16-31)29-11-19-33(20-12-29)23-25-3-5-26(6-4-25)24-34-21-13-30(14-22-34)28-9-17-32(2)18-10-28;2*1-3(2)4;4*1-7(2,3,4,5)6;;/h2*1-8,25-30H,9-24,31-32H2;3-22H,23-24H2,1-2H3;2*1-2H3;;;;;2*1H2/q;;+4;;;4*-1;;.
What are the key properties of 1-methyl-4-[1-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;bis(propan-2-one);bis([35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate);tetrahexafluorophosphate;dihydrate?
1-methyl-4-[1-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;bis(propan-2-one);bis([35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate);tetrahexafluorophosphate;dihydrate has a molecular weight of 2792.36 g/mol, XLogP of 25.45, 18 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;bis(propan-2-one);bis([35-(pyridine-2-carbonyloxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl pyridine-2-carboxylate);tetrahexafluorophosphate;dihydrate is sourced from PubChem (CID 139037411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).