1-methyl-3-[2-[[9,14,19,24,26,28,30,32-octaethoxy-34-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]ethyl]imidazol-1-ium dihexafluorophosphate

C63H80F12N4O10P2 — CID 139199017

IUPAC1-methyl-3-[2-[[9,14,19,24,26,28,30,32-octaethoxy-34-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]ethyl]imidazol-1-ium dihexafluorophosphate
SMILESCCOc1cc2c(OCC)cc1Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCCn3cc[n+](C)c3)c(cc1OCCn1cc[n+](C)c1)Cc1cc(OCC)c(cc1OCC)C2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C63H80N4O10.2F6P/c1-11-68-54-34-46-28-48-36-60(74-17-7)50(38-58(48)72-15-5)30-52-40-63(77-26-24-67-22-20-65(10)43-67)53(41-62(52)76-25-23-66-21-19-64(9)42-66)31-51-39-59(73-16-6)49(37-61(51)75-18-8)29-47-35-55(69-12-2)45(33-57(47)71-14-4)27-44(54)32-56(46)70-13-3;2*1-7(2,3,4,5)6/h19-22,32-43H,11-18,23-31H2,1-10H3;;/q+2;2*-1
InChIKeyOVVYEWSJEFLVMC-UHFFFAOYSA-N
MW1343.27 g/mol
LogP17.32
Rot. Bonds24

About 1-methyl-3-[2-[[9,14,19,24,26,28,30,32-octaethoxy-34-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]ethyl]imidazol-1-ium dihexafluorophosphate

1-methyl-3-[2-[[9,14,19,24,26,28,30,32-octaethoxy-34-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]ethyl]imidazol-1-ium dihexafluorophosphate (PubChem CID 139199017) has the molecular formula C63H80F12N4O10P2 and a molecular weight of 1343.27 g/mol. Its IUPAC name is 1-methyl-3-[2-[[9,14,19,24,26,28,30,32-octaethoxy-34-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]ethyl]imidazol-1-ium dihexafluorophosphate.

Molecular Properties

Compound Name1-methyl-3-[2-[[9,14,19,24,26,28,30,32-octaethoxy-34-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]ethyl]imidazol-1-ium dihexafluorophosphate
PubChem CID139199017
Molecular FormulaC63H80F12N4O10P2
Molecular Weight1343.27 g/mol
Exact Mass1342.52
IUPAC Name1-methyl-3-[2-[[9,14,19,24,26,28,30,32-octaethoxy-34-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]ethyl]imidazol-1-ium dihexafluorophosphate
SMILESCCOc1cc2c(OCC)cc1Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCCn3cc[n+](C)c3)c(cc1OCCn1cc[n+](C)c1)Cc1cc(OCC)c(cc1OCC)C2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C63H80N4O10.2F6P/c1-11-68-54-34-46-28-48-36-60(74-17-7)50(38-58(48)72-15-5)30-52-40-63(77-26-24-67-22-20-65(10)43-67)53(41-62(52)76-25-23-66-21-19-64(9)42-66)31-51-39-59(73-16-6)49(37-61(51)75-18-8)29-47-35-55(69-12-2)45(33-57(47)71-14-4)27-44(54)32-56(46)70-13-3;2*1-7(2,3,4,5)6/h19-22,32-43H,11-18,23-31H2,1-10H3;;/q+2;2*-1
InChIKeyOVVYEWSJEFLVMC-UHFFFAOYSA-N
XLogP17.32
TPSA109.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001343.27
LogP ≤ 517.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[2-[[9,14,19,24,26,28,30,32-octaethoxy-34-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]ethyl]imidazol-1-ium dihexafluorophosphate with MolForge

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Related Compounds

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CID 139189246
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1-[4-[[5,11,17,23-Tetratert-butyl-26,28-dipropoxy-27-[4-[3-(4,4,4-trifluorobutyl)imidazol-3-ium-1-yl]butoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]butyl]-3-(4,4,4-trifluorobutyl)imidazol-3-ium
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1-Methyl-3-[[17-[(3-methylimidazol-3-ium-1-yl)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]imidazol-1-ium dihexafluorophosphate
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1-methyl-2-[(E)-2-(5-phenylmethoxy-2,3-dihydro-1-benzofuran-6-yl)ethenyl]imidazole
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Bis(4-[2-[2-[3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]imidazol-1-ium-1-yl]-1-(4-propoxyphenyl)ethoxy]ethyl]benzonitrile);sulfate
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1-(5-Benzyloxy-2,3-dihydrobenzofuran-6-yl)-2-(1-methylimidazol-2-yl)ethene
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1-Methyl-3-[3-[2-[2-[4-(3-methylbut-1-ynyl)phenyl]ethynyl]-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-propan-2-ylphenoxy]propyl]imidazol-1-ium
CID 122452423
1-Methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]propyl]imidazol-1-ium
CID 122452431

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[[9,14,19,24,26,28,30,32-octaethoxy-34-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]ethyl]imidazol-1-ium dihexafluorophosphate?
The IUPAC name of 1-methyl-3-[2-[[9,14,19,24,26,28,30,32-octaethoxy-34-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]ethyl]imidazol-1-ium dihexafluorophosphate (CID 139199017) is 1-methyl-3-[2-[[9,14,19,24,26,28,30,32-octaethoxy-34-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]ethyl]imidazol-1-ium dihexafluorophosphate.
What is the SMILES notation for 1-methyl-3-[2-[[9,14,19,24,26,28,30,32-octaethoxy-34-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]ethyl]imidazol-1-ium dihexafluorophosphate?
The canonical SMILES for 1-methyl-3-[2-[[9,14,19,24,26,28,30,32-octaethoxy-34-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]ethyl]imidazol-1-ium dihexafluorophosphate is CCOc1cc2c(OCC)cc1Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCCn3cc[n+](C)c3)c(cc1OCCn1cc[n+](C)c1)Cc1cc(OCC)c(cc1OCC)C2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-methyl-3-[2-[[9,14,19,24,26,28,30,32-octaethoxy-34-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]ethyl]imidazol-1-ium dihexafluorophosphate?
The InChIKey is OVVYEWSJEFLVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H80N4O10.2F6P/c1-11-68-54-34-46-28-48-36-60(74-17-7)50(38-58(48)72-15-5)30-52-40-63(77-26-24-67-22-20-65(10)43-67)53(41-62(52)76-25-23-66-21-19-64(9)42-66)31-51-39-59(73-16-6)49(37-61(51)75-18-8)29-47-35-55(69-12-2)45(33-57(47)71-14-4)27-44(54)32-56(46)70-13-3;2*1-7(2,3,4,5)6/h19-22,32-43H,11-18,23-31H2,1-10H3;;/q+2;2*-1.
What are the key properties of 1-methyl-3-[2-[[9,14,19,24,26,28,30,32-octaethoxy-34-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]ethyl]imidazol-1-ium dihexafluorophosphate?
1-methyl-3-[2-[[9,14,19,24,26,28,30,32-octaethoxy-34-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]ethyl]imidazol-1-ium dihexafluorophosphate has a molecular weight of 1343.27 g/mol, XLogP of 17.32, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[[9,14,19,24,26,28,30,32-octaethoxy-34-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]ethyl]imidazol-1-ium dihexafluorophosphate is sourced from PubChem (CID 139199017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).