4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;dihexafluorophosphate

C54H66F12N2O14P2 — CID 139175782

IUPAC4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;dihexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(O)CCC[n+]1ccc(-c2cc[n+](CCCC(=O)O)cc2)cc1.c1cc2c3cccc(c3c1)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCO2
InChIInChI=1S/C36H44O10.C18H20N2O4.2F6P/c1-5-29-30-6-2-10-34(29)44-26-22-40-18-14-38-16-20-42-24-28-46-36-12-4-7-31-32(36)8-3-11-35(31)45-27-23-41-19-15-37-13-17-39-21-25-43-33(30)9-1;21-17(22)3-1-9-19-11-5-15(6-12-19)16-7-13-20(14-8-16)10-2-4-18(23)24;2*1-7(2,3,4,5)6/h1-12H,13-28H2;5-8,11-14H,1-4,9-10H2;;/q;;2*-1/p+2
InChIKeyASKJFFGFLWXXEX-UHFFFAOYSA-P
MW1257.05 g/mol
LogP13.74
Rot. Bonds9

About 4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;dihexafluorophosphate

4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;dihexafluorophosphate (PubChem CID 139175782) has the molecular formula C54H66F12N2O14P2 and a molecular weight of 1257.05 g/mol. Its IUPAC name is 4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;dihexafluorophosphate.

Molecular Properties

Compound Name4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;dihexafluorophosphate
PubChem CID139175782
Molecular FormulaC54H66F12N2O14P2
Molecular Weight1257.05 g/mol
Exact Mass1256.38
IUPAC Name4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;dihexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(O)CCC[n+]1ccc(-c2cc[n+](CCCC(=O)O)cc2)cc1.c1cc2c3cccc(c3c1)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCO2
InChIInChI=1S/C36H44O10.C18H20N2O4.2F6P/c1-5-29-30-6-2-10-34(29)44-26-22-40-18-14-38-16-20-42-24-28-46-36-12-4-7-31-32(36)8-3-11-35(31)45-27-23-41-19-15-37-13-17-39-21-25-43-33(30)9-1;21-17(22)3-1-9-19-11-5-15(6-12-19)16-7-13-20(14-8-16)10-2-4-18(23)24;2*1-7(2,3,4,5)6/h1-12H,13-28H2;5-8,11-14H,1-4,9-10H2;;/q;;2*-1/p+2
InChIKeyASKJFFGFLWXXEX-UHFFFAOYSA-P
XLogP13.74
TPSA174.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.05
LogP ≤ 513.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;dihexafluorophosphate with MolForge

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Related Compounds

4-{2-(2-Carboxy-ethyl)-3-[6-(3,5-di-pyridin-4-yl-phenoxy)-hexyl]-phenoxy}-butyric acid
CID 25174150
3-[3-[4-Isoquinolin-5-yloxy-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 142429204
Diphenyl(1-(3-(4-(pyridin-4-yl)phenoxy)propyl)piperidin-4-yl)methanol
CID 51003816
4-[3-{6-[3,5-Bis-(2-fluoro-pyridin-4-yl)-phenoxy]-hexyl}-2-(2-carboxy-ethyl)-phenoxy]-butyric acid
CID 25191878
2-[5-[4-[[4-(2-Fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetic acid;methyl 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetate
CID 159220581
3-[2-[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
CID 160723247
3-[3-[4-Isoquinolin-5-yloxy-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propanoic acid
CID 167037968
Dicesium;bis(3-[2-methyl-4-[3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid);carbonate
CID 173197921
4,9,14,19,24,26,28,30,32,34-Decakis(2-methoxyethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
CID 139041236
Bis(3,10,16,23,30,37,43,50-octazoniatridecacyclo[50.2.2.23,6.27,10.216,19.220,23.225,28.230,33.234,37.243,46.247,50.012,39.014,41]tetraheptaconta-1(54),3(74),4,6(73),7(72),8,10(71),12,14(41),16(70),17,19(69),20(68),21,23(67),25,27,30,32,34,36,39,43,45,47,49,52,55,57,59,61,63,65-tritriacontaene);bis(6,9,12,15,18,21,24,35,38,41,44,47,50,53-tetradecaoxapentacyclo[52.4.0.05,58.025,30.029,34]octapentaconta-1(58),2,4,25,27,29,31,33,54,56-decaene);hexadecahexafluorophosphate
CID 139041999
Chloroform;4,7,10,13,16,29,32,35,38,41-decaoxaundecacyclo[42.6.6.619,26.23,42.217,28.02,43.018,27.020,25.045,50.051,56.061,66]hexahexaconta-2,17,20,22,24,27,42,45,47,49,51,53,55,57,59,61,63,65-octadecaene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
CID 139091425
1,5-Bis[2-(2-prop-2-ynoxyethoxy)ethoxy]naphthalene;5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene;tetrahexafluorophosphate
CID 139117884

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;dihexafluorophosphate?
The IUPAC name of 4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;dihexafluorophosphate (CID 139175782) is 4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;dihexafluorophosphate.
What is the SMILES notation for 4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;dihexafluorophosphate?
The canonical SMILES for 4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;dihexafluorophosphate is F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(O)CCC[n+]1ccc(-c2cc[n+](CCCC(=O)O)cc2)cc1.c1cc2c3cccc(c3c1)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCO2.
What is the InChIKey of 4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;dihexafluorophosphate?
The InChIKey is ASKJFFGFLWXXEX-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H44O10.C18H20N2O4.2F6P/c1-5-29-30-6-2-10-34(29)44-26-22-40-18-14-38-16-20-42-24-28-46-36-12-4-7-31-32(36)8-3-11-35(31)45-27-23-41-19-15-37-13-17-39-21-25-43-33(30)9-1;21-17(22)3-1-9-19-11-5-15(6-12-19)16-7-13-20(14-8-16)10-2-4-18(23)24;2*1-7(2,3,4,5)6/h1-12H,13-28H2;5-8,11-14H,1-4,9-10H2;;/q;;2*-1/p+2.
What are the key properties of 4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;dihexafluorophosphate?
4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;dihexafluorophosphate has a molecular weight of 1257.05 g/mol, XLogP of 13.74, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;dihexafluorophosphate is sourced from PubChem (CID 139175782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).