9,12,15,18,25,28,31,34-octaoxa-3-azoniatetracyclo[33.2.2.25,8.019,24]hentetraconta-1(38),5,7,19,21,23,35(39),36,40-nonaene;33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),2,4,6,8,23,25,27,29,31(35),32-undecaene;hexafluorophosphate

C73H99F6N4O14P — CID 71490802

IUPAC9,12,15,18,25,28,31,34-octaoxa-3-azoniatetracyclo[33.2.2.25,8.019,24]hentetraconta-1(38),5,7,19,21,23,35(39),36,40-nonaene;33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),2,4,6,8,23,25,27,29,31(35),32-undecaene;hexafluorophosphate
SMILESCCCCCCCCCCCCCCOc1cc2nc(c1)/C=N/c1ccccc1OCCOCCOCCOCCOc1ccccc1/N=C\2.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccc(cc1)C[NH2+]Cc1ccc(cc1)OCCOCCOCCO2
InChIInChI=1S/C41H57N3O6.C32H41NO8.F6P/c1-2-3-4-5-6-7-8-9-10-11-12-17-22-48-37-31-35-33-42-38-18-13-15-20-40(38)49-29-27-46-25-23-45-24-26-47-28-30-50-41-21-16-14-19-39(41)43-34-36(32-37)44-35;1-2-4-32-31(3-1)40-23-19-36-15-13-34-17-21-38-29-9-5-27(6-10-29)25-33-26-28-7-11-30(12-8-28)39-22-18-35-14-16-37-20-24-41-32;1-7(2,3,4,5)6/h13-16,18-21,31-34H,2-12,17,22-30H2,1H3;1-12,33H,13-26H2;/q;;-1/p+1/b42-33-,43-34+;;
InChIKeyRHDLTEXGLVYRDK-VGABJICFSA-O
MW1401.57 g/mol
LogP16.11
Rot. Bonds14

About 9,12,15,18,25,28,31,34-octaoxa-3-azoniatetracyclo[33.2.2.25,8.019,24]hentetraconta-1(38),5,7,19,21,23,35(39),36,40-nonaene;33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),2,4,6,8,23,25,27,29,31(35),32-undecaene;hexafluorophosphate

9,12,15,18,25,28,31,34-octaoxa-3-azoniatetracyclo[33.2.2.25,8.019,24]hentetraconta-1(38),5,7,19,21,23,35(39),36,40-nonaene;33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),2,4,6,8,23,25,27,29,31(35),32-undecaene;hexafluorophosphate (PubChem CID 71490802) has the molecular formula C73H99F6N4O14P and a molecular weight of 1401.57 g/mol. Its IUPAC name is 9,12,15,18,25,28,31,34-octaoxa-3-azoniatetracyclo[33.2.2.25,8.019,24]hentetraconta-1(38),5,7,19,21,23,35(39),36,40-nonaene;33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),2,4,6,8,23,25,27,29,31(35),32-undecaene;hexafluorophosphate.

Molecular Properties

Compound Name9,12,15,18,25,28,31,34-octaoxa-3-azoniatetracyclo[33.2.2.25,8.019,24]hentetraconta-1(38),5,7,19,21,23,35(39),36,40-nonaene;33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),2,4,6,8,23,25,27,29,31(35),32-undecaene;hexafluorophosphate
PubChem CID71490802
Molecular FormulaC73H99F6N4O14P
Molecular Weight1401.57 g/mol
Exact Mass1400.68
IUPAC Name9,12,15,18,25,28,31,34-octaoxa-3-azoniatetracyclo[33.2.2.25,8.019,24]hentetraconta-1(38),5,7,19,21,23,35(39),36,40-nonaene;33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),2,4,6,8,23,25,27,29,31(35),32-undecaene;hexafluorophosphate
SMILESCCCCCCCCCCCCCCOc1cc2nc(c1)/C=N/c1ccccc1OCCOCCOCCOCCOc1ccccc1/N=C\2.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccc(cc1)C[NH2+]Cc1ccc(cc1)OCCOCCOCCO2
InChIInChI=1S/C41H57N3O6.C32H41NO8.F6P/c1-2-3-4-5-6-7-8-9-10-11-12-17-22-48-37-31-35-33-42-38-18-13-15-20-40(38)49-29-27-46-25-23-45-24-26-47-28-30-50-41-21-16-14-19-39(41)43-34-36(32-37)44-35;1-2-4-32-31(3-1)40-23-19-36-15-13-34-17-21-38-29-9-5-27(6-10-29)25-33-26-28-7-11-30(12-8-28)39-22-18-35-14-16-37-20-24-41-32;1-7(2,3,4,5)6/h13-16,18-21,31-34H,2-12,17,22-30H2,1H3;1-12,33H,13-26H2;/q;;-1/p+1/b42-33-,43-34+;;
InChIKeyRHDLTEXGLVYRDK-VGABJICFSA-O
XLogP16.11
TPSA183.44 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.57
LogP ≤ 516.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 9,12,15,18,25,28,31,34-octaoxa-3-azoniatetracyclo[33.2.2.25,8.019,24]hentetraconta-1(38),5,7,19,21,23,35(39),36,40-nonaene;33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),2,4,6,8,23,25,27,29,31(35),32-undecaene;hexafluorophosphate with MolForge

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Related Compounds

bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);(15E,40E)-10,21,35,46-tetraoxa-3,28-diazoniapentacyclo[46.2.2.25,8.223,26.230,33]octapentaconta-1(51),5,7,15,23,25,30(54),31,33(53),40,48(52),49,55,57-tetradecaene;dihexafluorophosphate
CID 11159272
bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);10,31,45,66-tetraoxa-3,38-diazoniapentacyclo[66.2.2.25,8.233,36.240,43]octaheptaconta-1(71),5,7,33,35,40(74),41,43(73),68(72),69,75,77-dodecaen-19,21,54,56-tetrayne;dihexafluorophosphate
CID 71723656
5-(3,5-dimethoxybenzoyl)oxypentyl-[(3,5-dimethoxyphenyl)methyl]azanium;(3,5-dimethoxyphenyl)methyl-[[29-[[(3,5-dimethoxyphenyl)methylazaniumyl]methyl]-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaen-14-yl]methyl]azanium;bis(33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),4,6,8,23,25,27,31(35),32-nonaene);trihexafluorophosphate
CID 72737365
6-hexyl-10,13,16-trioxa-2,3-diazatricyclo[15.4.0.04,9]henicosa-1(21),2,4(9),5,7,17,19-heptaen-7-ol
CID 136896024
6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene
CID 102445384
3,3-dibutyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene
CID 21490320
(3,5-dimethylphenyl)methyl-(5-propanoyloxypentyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate
CID 71714308
17,18-bis(3,4-diheptoxyphenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 101397086
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925

Frequently Asked Questions

What is the IUPAC name of 9,12,15,18,25,28,31,34-octaoxa-3-azoniatetracyclo[33.2.2.25,8.019,24]hentetraconta-1(38),5,7,19,21,23,35(39),36,40-nonaene;33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),2,4,6,8,23,25,27,29,31(35),32-undecaene;hexafluorophosphate?
The IUPAC name of 9,12,15,18,25,28,31,34-octaoxa-3-azoniatetracyclo[33.2.2.25,8.019,24]hentetraconta-1(38),5,7,19,21,23,35(39),36,40-nonaene;33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),2,4,6,8,23,25,27,29,31(35),32-undecaene;hexafluorophosphate (CID 71490802) is 9,12,15,18,25,28,31,34-octaoxa-3-azoniatetracyclo[33.2.2.25,8.019,24]hentetraconta-1(38),5,7,19,21,23,35(39),36,40-nonaene;33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),2,4,6,8,23,25,27,29,31(35),32-undecaene;hexafluorophosphate.
What is the SMILES notation for 9,12,15,18,25,28,31,34-octaoxa-3-azoniatetracyclo[33.2.2.25,8.019,24]hentetraconta-1(38),5,7,19,21,23,35(39),36,40-nonaene;33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),2,4,6,8,23,25,27,29,31(35),32-undecaene;hexafluorophosphate?
The canonical SMILES for 9,12,15,18,25,28,31,34-octaoxa-3-azoniatetracyclo[33.2.2.25,8.019,24]hentetraconta-1(38),5,7,19,21,23,35(39),36,40-nonaene;33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),2,4,6,8,23,25,27,29,31(35),32-undecaene;hexafluorophosphate is CCCCCCCCCCCCCCOc1cc2nc(c1)/C=N/c1ccccc1OCCOCCOCCOCCOc1ccccc1/N=C\2.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccc(cc1)C[NH2+]Cc1ccc(cc1)OCCOCCOCCO2.
What is the InChIKey of 9,12,15,18,25,28,31,34-octaoxa-3-azoniatetracyclo[33.2.2.25,8.019,24]hentetraconta-1(38),5,7,19,21,23,35(39),36,40-nonaene;33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),2,4,6,8,23,25,27,29,31(35),32-undecaene;hexafluorophosphate?
The InChIKey is RHDLTEXGLVYRDK-VGABJICFSA-O. The full InChI is InChI=1S/C41H57N3O6.C32H41NO8.F6P/c1-2-3-4-5-6-7-8-9-10-11-12-17-22-48-37-31-35-33-42-38-18-13-15-20-40(38)49-29-27-46-25-23-45-24-26-47-28-30-50-41-21-16-14-19-39(41)43-34-36(32-37)44-35;1-2-4-32-31(3-1)40-23-19-36-15-13-34-17-21-38-29-9-5-27(6-10-29)25-33-26-28-7-11-30(12-8-28)39-22-18-35-14-16-37-20-24-41-32;1-7(2,3,4,5)6/h13-16,18-21,31-34H,2-12,17,22-30H2,1H3;1-12,33H,13-26H2;/q;;-1/p+1/b42-33-,43-34+;;.
What are the key properties of 9,12,15,18,25,28,31,34-octaoxa-3-azoniatetracyclo[33.2.2.25,8.019,24]hentetraconta-1(38),5,7,19,21,23,35(39),36,40-nonaene;33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),2,4,6,8,23,25,27,29,31(35),32-undecaene;hexafluorophosphate?
9,12,15,18,25,28,31,34-octaoxa-3-azoniatetracyclo[33.2.2.25,8.019,24]hentetraconta-1(38),5,7,19,21,23,35(39),36,40-nonaene;33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),2,4,6,8,23,25,27,29,31(35),32-undecaene;hexafluorophosphate has a molecular weight of 1401.57 g/mol, XLogP of 16.11, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12,15,18,25,28,31,34-octaoxa-3-azoniatetracyclo[33.2.2.25,8.019,24]hentetraconta-1(38),5,7,19,21,23,35(39),36,40-nonaene;33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),2,4,6,8,23,25,27,29,31(35),32-undecaene;hexafluorophosphate is sourced from PubChem (CID 71490802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).