acetonitrile;bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;bis(dihydrogen phosphate);dihexafluorophosphate;hydrate

C78H105F12N5O27P4 — CID 139175780

IUPACacetonitrile;bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;bis(dihydrogen phosphate);dihexafluorophosphate;hydrate
SMILESCC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O=C(O)CCCC[n+]1ccc(-c2cc[n+](CCCCC(=O)O)cc2)cc1.O=C(O)CCCC[n+]1ccc(-c2cc[n+](CCCCC(=O)O)cc2)cc1.O=P([O-])(O)O.O=P([O-])(O)O.c1cc2c3cccc(c3c1)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCO2
InChIInChI=1S/C36H44O10.2C20H24N2O4.C2H3N.2F6P.2H3O4P.H2O/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;2*23-19(24)5-1-3-11-21-13-7-17(8-14-21)18-9-15-22(16-10-18)12-4-2-6-20(25)26;1-2-3;2*1-7(2,3,4,5)6;2*1-5(2,3)4;/h1-12H,13-28H2;2*7-10,13-16H,1-6,11-12H2;1H3;;;2*(H3,1,2,3,4);1H2/q;;;;2*-1;;;/p+2
InChIKeyQSNLFJKEAXQSAH-UHFFFAOYSA-P
MW1896.58 g/mol
LogP13.55
Rot. Bonds22

About acetonitrile;bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;bis(dihydrogen phosphate);dihexafluorophosphate;hydrate

acetonitrile;bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;bis(dihydrogen phosphate);dihexafluorophosphate;hydrate (PubChem CID 139175780) has the molecular formula C78H105F12N5O27P4 and a molecular weight of 1896.58 g/mol. Its IUPAC name is acetonitrile;bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;bis(dihydrogen phosphate);dihexafluorophosphate;hydrate.

Molecular Properties

Compound Nameacetonitrile;bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;bis(dihydrogen phosphate);dihexafluorophosphate;hydrate
PubChem CID139175780
Molecular FormulaC78H105F12N5O27P4
Molecular Weight1896.58 g/mol
Exact Mass1895.58
IUPAC Nameacetonitrile;bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;bis(dihydrogen phosphate);dihexafluorophosphate;hydrate
SMILESCC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O=C(O)CCCC[n+]1ccc(-c2cc[n+](CCCCC(=O)O)cc2)cc1.O=C(O)CCCC[n+]1ccc(-c2cc[n+](CCCCC(=O)O)cc2)cc1.O=P([O-])(O)O.O=P([O-])(O)O.c1cc2c3cccc(c3c1)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCO2
InChIInChI=1S/C36H44O10.2C20H24N2O4.C2H3N.2F6P.2H3O4P.H2O/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;2*23-19(24)5-1-3-11-21-13-7-17(8-14-21)18-9-15-22(16-10-18)12-4-2-6-20(25)26;1-2-3;2*1-7(2,3,4,5)6;2*1-5(2,3)4;/h1-12H,13-28H2;2*7-10,13-16H,1-6,11-12H2;1H3;;;2*(H3,1,2,3,4);1H2/q;;;;2*-1;;;/p+2
InChIKeyQSNLFJKEAXQSAH-UHFFFAOYSA-P
XLogP13.55
TPSA473.49 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001896.58
LogP ≤ 513.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze acetonitrile;bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;bis(dihydrogen phosphate);dihexafluorophosphate;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;bis(dihydrogen phosphate);dihexafluorophosphate;hydrate?
The IUPAC name of acetonitrile;bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;bis(dihydrogen phosphate);dihexafluorophosphate;hydrate (CID 139175780) is acetonitrile;bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;bis(dihydrogen phosphate);dihexafluorophosphate;hydrate.
What is the SMILES notation for acetonitrile;bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;bis(dihydrogen phosphate);dihexafluorophosphate;hydrate?
The canonical SMILES for acetonitrile;bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;bis(dihydrogen phosphate);dihexafluorophosphate;hydrate is CC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O=C(O)CCCC[n+]1ccc(-c2cc[n+](CCCCC(=O)O)cc2)cc1.O=C(O)CCCC[n+]1ccc(-c2cc[n+](CCCCC(=O)O)cc2)cc1.O=P([O-])(O)O.O=P([O-])(O)O.c1cc2c3cccc(c3c1)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCO2.
What is the InChIKey of acetonitrile;bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;bis(dihydrogen phosphate);dihexafluorophosphate;hydrate?
The InChIKey is QSNLFJKEAXQSAH-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H44O10.2C20H24N2O4.C2H3N.2F6P.2H3O4P.H2O/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;2*23-19(24)5-1-3-11-21-13-7-17(8-14-21)18-9-15-22(16-10-18)12-4-2-6-20(25)26;1-2-3;2*1-7(2,3,4,5)6;2*1-5(2,3)4;/h1-12H,13-28H2;2*7-10,13-16H,1-6,11-12H2;1H3;;;2*(H3,1,2,3,4);1H2/q;;;;2*-1;;;/p+2.
What are the key properties of acetonitrile;bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;bis(dihydrogen phosphate);dihexafluorophosphate;hydrate?
acetonitrile;bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;bis(dihydrogen phosphate);dihexafluorophosphate;hydrate has a molecular weight of 1896.58 g/mol, XLogP of 13.55, 22 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bis(5-[4-[1-(4-carboxybutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic 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;bis(dihydrogen phosphate);dihexafluorophosphate;hydrate is sourced from PubChem (CID 139175780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).