2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;ethyl 4-[4-[1-(4-ethoxy-4-oxobutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoate;dihexafluorophosphate

C50H70F12N2O14P2 — CID 139176541

IUPAC2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;ethyl 4-[4-[1-(4-ethoxy-4-oxobutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoate;dihexafluorophosphate
SMILESCCOC(=O)CCC[n+]1ccc(-c2cc[n+](CCCC(=O)OCC)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc2ccc1OCCOCCOCCOCCOc1ccc(cc1)OCCOCCOCCOCCO2
InChIInChI=1S/C28H40O10.C22H30N2O4.2F6P/c1-2-26-4-3-25(1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-5-7-28(8-6-27)38-24-20-34-16-12-30-10-14-32-18-22-36-26;1-3-27-21(25)7-5-13-23-15-9-19(10-16-23)20-11-17-24(18-12-20)14-6-8-22(26)28-4-2;2*1-7(2,3,4,5)6/h1-8H,9-24H2;9-12,15-18H,3-8,13-14H2,1-2H3;;/q;+2;2*-1
InChIKeySDGNPPLLOIUERC-UHFFFAOYSA-N
MW1213.03 g/mol
LogP12.40
Rot. Bonds11

About 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;ethyl 4-[4-[1-(4-ethoxy-4-oxobutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoate;dihexafluorophosphate

2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;ethyl 4-[4-[1-(4-ethoxy-4-oxobutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoate;dihexafluorophosphate (PubChem CID 139176541) has the molecular formula C50H70F12N2O14P2 and a molecular weight of 1213.03 g/mol. Its IUPAC name is 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;ethyl 4-[4-[1-(4-ethoxy-4-oxobutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoate;dihexafluorophosphate.

Molecular Properties

Compound Name2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;ethyl 4-[4-[1-(4-ethoxy-4-oxobutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoate;dihexafluorophosphate
PubChem CID139176541
Molecular FormulaC50H70F12N2O14P2
Molecular Weight1213.03 g/mol
Exact Mass1212.41
IUPAC Name2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;ethyl 4-[4-[1-(4-ethoxy-4-oxobutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoate;dihexafluorophosphate
SMILESCCOC(=O)CCC[n+]1ccc(-c2cc[n+](CCCC(=O)OCC)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc2ccc1OCCOCCOCCOCCOc1ccc(cc1)OCCOCCOCCOCCO2
InChIInChI=1S/C28H40O10.C22H30N2O4.2F6P/c1-2-26-4-3-25(1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-5-7-28(8-6-27)38-24-20-34-16-12-30-10-14-32-18-22-36-26;1-3-27-21(25)7-5-13-23-15-9-19(10-16-23)20-11-17-24(18-12-20)14-6-8-22(26)28-4-2;2*1-7(2,3,4,5)6/h1-8H,9-24H2;9-12,15-18H,3-8,13-14H2,1-2H3;;/q;+2;2*-1
InChIKeySDGNPPLLOIUERC-UHFFFAOYSA-N
XLogP12.40
TPSA152.66 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.03
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;ethyl 4-[4-[1-(4-ethoxy-4-oxobutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoate;dihexafluorophosphate with MolForge

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Related Compounds

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CID 16187442
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CID 172469291
Butyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 21473189
[1-[2-[4-[[5-(Trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoylperoxy]azepan-2-yl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 57309537
2-[2-[2-[2-[4-[(5-Fluoro-2-pyridinyl)oxy]phenoxy]propanoyloxy]ethoxy]propoxy]ethyl 2-[4-[(5-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
CID 60057148
(2R)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid;2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid
CID 87259810
butyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate;(2R)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid
CID 88303640
Butyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate;2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid
CID 88319855
butyl (2R)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate;(2R)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid
CID 146309605
Bis[4-(2-pyridin-4-ylethenyl)phenyl] butanedioate
CID 91306985
1,2-Dimethoxybenzene;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;dihexafluorophosphate
CID 139039988
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

Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;ethyl 4-[4-[1-(4-ethoxy-4-oxobutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoate;dihexafluorophosphate?
The IUPAC name of 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;ethyl 4-[4-[1-(4-ethoxy-4-oxobutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoate;dihexafluorophosphate (CID 139176541) is 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;ethyl 4-[4-[1-(4-ethoxy-4-oxobutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoate;dihexafluorophosphate.
What is the SMILES notation for 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;ethyl 4-[4-[1-(4-ethoxy-4-oxobutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoate;dihexafluorophosphate?
The canonical SMILES for 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;ethyl 4-[4-[1-(4-ethoxy-4-oxobutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoate;dihexafluorophosphate is CCOC(=O)CCC[n+]1ccc(-c2cc[n+](CCCC(=O)OCC)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc2ccc1OCCOCCOCCOCCOc1ccc(cc1)OCCOCCOCCOCCO2.
What is the InChIKey of 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;ethyl 4-[4-[1-(4-ethoxy-4-oxobutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoate;dihexafluorophosphate?
The InChIKey is SDGNPPLLOIUERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O10.C22H30N2O4.2F6P/c1-2-26-4-3-25(1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-5-7-28(8-6-27)38-24-20-34-16-12-30-10-14-32-18-22-36-26;1-3-27-21(25)7-5-13-23-15-9-19(10-16-23)20-11-17-24(18-12-20)14-6-8-22(26)28-4-2;2*1-7(2,3,4,5)6/h1-8H,9-24H2;9-12,15-18H,3-8,13-14H2,1-2H3;;/q;+2;2*-1.
What are the key properties of 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;ethyl 4-[4-[1-(4-ethoxy-4-oxobutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoate;dihexafluorophosphate?
2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;ethyl 4-[4-[1-(4-ethoxy-4-oxobutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoate;dihexafluorophosphate has a molecular weight of 1213.03 g/mol, XLogP of 12.40, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;ethyl 4-[4-[1-(4-ethoxy-4-oxobutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoate;dihexafluorophosphate is sourced from PubChem (CID 139176541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).