tetrakis(1-hexadecylpyridin-1-ium);tetrakis((2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate);chloride;phosphate

C108H224ClN4O100P25 — CID 173333281

IUPACtetrakis(1-hexadecylpyridin-1-ium);tetrakis((2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate);chloride;phosphate
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O.O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O.O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O.O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O.O=P([O-])([O-])[O-].[Cl-]
InChIInChI=1S/4C21H38N.4C6H18O24P6.ClH.H3O4P/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;4*7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;1-5(2,3)4/h4*15,17-18,20-21H,2-14,16,19H2,1H3;4*1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);1H;(H3,1,2,3,4)/q4*+1;;;;;;/p-4
InChIKeySERRZQNCDWZIRP-UHFFFAOYSA-J
MW3988.71 g/mol
LogP7.47
Rot. Bonds108

About tetrakis(1-hexadecylpyridin-1-ium);tetrakis((2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate);chloride;phosphate

tetrakis(1-hexadecylpyridin-1-ium);tetrakis((2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate);chloride;phosphate (PubChem CID 173333281) has the molecular formula C108H224ClN4O100P25 and a molecular weight of 3988.71 g/mol. Its IUPAC name is tetrakis(1-hexadecylpyridin-1-ium);tetrakis((2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate);chloride;phosphate.

Molecular Properties

Compound Nametetrakis(1-hexadecylpyridin-1-ium);tetrakis((2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate);chloride;phosphate
PubChem CID173333281
Molecular FormulaC108H224ClN4O100P25
Molecular Weight3988.71 g/mol
Exact Mass3986.57
IUPAC Nametetrakis(1-hexadecylpyridin-1-ium);tetrakis((2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate);chloride;phosphate
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O.O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O.O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O.O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O.O=P([O-])([O-])[O-].[Cl-]
InChIInChI=1S/4C21H38N.4C6H18O24P6.ClH.H3O4P/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;4*7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;1-5(2,3)4/h4*15,17-18,20-21H,2-14,16,19H2,1H3;4*1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);1H;(H3,1,2,3,4)/q4*+1;;;;;;/p-4
InChIKeySERRZQNCDWZIRP-UHFFFAOYSA-J
XLogP7.47
TPSA1704.01 Ų
H-Bond Donors48
H-Bond Acceptors52
Rotatable Bonds108
Heavy Atoms238
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003988.71
LogP ≤ 57.47
H-Bond Donors ≤ 548
H-Bond Acceptors ≤ 1052

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'}

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Related Compounds

1-nonylpyridin-1-ium;phosphoric acid;hexahydrofluoride
CID 174819115
bis(1-hexadecylpyridin-1-ium);hydrogen phosphate;hydroxy(dioxo)tungsten
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1-tridecylpyridin-1-ium iodide
CID 71429526
1-dodecylpyridin-1-ium;iodide;dihydroiodide
CID 173462449
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
bis(1-dodecylpyridin-1-ium);sulfonato sulfate
CID 67854574
1-hexadecylpyridin-1-ium;methanamine;chloride
CID 173138894
azane;1-docosylpyridin-1-ium;chloride;hydrochloride
CID 174856827
disodium;1-hexadecylpyridin-1-ium
CID 67644127
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743

Frequently Asked Questions

What is the IUPAC name of tetrakis(1-hexadecylpyridin-1-ium);tetrakis((2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate);chloride;phosphate?
The IUPAC name of tetrakis(1-hexadecylpyridin-1-ium);tetrakis((2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate);chloride;phosphate (CID 173333281) is tetrakis(1-hexadecylpyridin-1-ium);tetrakis((2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate);chloride;phosphate.
What is the SMILES notation for tetrakis(1-hexadecylpyridin-1-ium);tetrakis((2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate);chloride;phosphate?
The canonical SMILES for tetrakis(1-hexadecylpyridin-1-ium);tetrakis((2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate);chloride;phosphate is CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O.O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O.O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O.O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O.O=P([O-])([O-])[O-].[Cl-].
What is the InChIKey of tetrakis(1-hexadecylpyridin-1-ium);tetrakis((2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate);chloride;phosphate?
The InChIKey is SERRZQNCDWZIRP-UHFFFAOYSA-J. The full InChI is InChI=1S/4C21H38N.4C6H18O24P6.ClH.H3O4P/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;4*7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;1-5(2,3)4/h4*15,17-18,20-21H,2-14,16,19H2,1H3;4*1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);1H;(H3,1,2,3,4)/q4*+1;;;;;;/p-4.
What are the key properties of tetrakis(1-hexadecylpyridin-1-ium);tetrakis((2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate);chloride;phosphate?
tetrakis(1-hexadecylpyridin-1-ium);tetrakis((2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate);chloride;phosphate has a molecular weight of 3988.71 g/mol, XLogP of 7.47, 108 rotatable bonds, 48 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1-hexadecylpyridin-1-ium);tetrakis((2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate);chloride;phosphate is sourced from PubChem (CID 173333281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).