2,6-bis(diphenylphosphorylmethyl)-4-octyl-1-oxidopyridin-1-ium

C39H43NO3P2 — CID 101234152

IUPAC2,6-bis(diphenylphosphorylmethyl)-4-octyl-1-oxidopyridin-1-ium
SMILESCCCCCCCCc1cc(CP(=O)(c2ccccc2)c2ccccc2)[n+]([O-])c(CP(=O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C39H43NO3P2/c1-2-3-4-5-6-11-20-33-29-34(31-44(42,36-21-12-7-13-22-36)37-23-14-8-15-24-37)40(41)35(30-33)32-45(43,38-25-16-9-17-26-38)39-27-18-10-19-28-39/h7-10,12-19,21-30H,2-6,11,20,31-32H2,1H3
InChIKeyNTFYGLWLBMOIAK-UHFFFAOYSA-N
MW635.73 g/mol
LogP8.25
Rot. Bonds15

About 2,6-bis(diphenylphosphorylmethyl)-4-octyl-1-oxidopyridin-1-ium

2,6-bis(diphenylphosphorylmethyl)-4-octyl-1-oxidopyridin-1-ium (PubChem CID 101234152) has the molecular formula C39H43NO3P2 and a molecular weight of 635.73 g/mol. Its IUPAC name is 2,6-bis(diphenylphosphorylmethyl)-4-octyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2,6-bis(diphenylphosphorylmethyl)-4-octyl-1-oxidopyridin-1-ium
PubChem CID101234152
Molecular FormulaC39H43NO3P2
Molecular Weight635.73 g/mol
Exact Mass635.27
IUPAC Name2,6-bis(diphenylphosphorylmethyl)-4-octyl-1-oxidopyridin-1-ium
SMILESCCCCCCCCc1cc(CP(=O)(c2ccccc2)c2ccccc2)[n+]([O-])c(CP(=O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C39H43NO3P2/c1-2-3-4-5-6-11-20-33-29-34(31-44(42,36-21-12-7-13-22-36)37-23-14-8-15-24-37)40(41)35(30-33)32-45(43,38-25-16-9-17-26-38)39-27-18-10-19-28-39/h7-10,12-19,21-30H,2-6,11,20,31-32H2,1H3
InChIKeyNTFYGLWLBMOIAK-UHFFFAOYSA-N
XLogP8.25
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.73
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-diphenylphosphoryl-4-octylbenzene
CID 154968938
2-octylazulene
CID 101406191
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
1-(diphenylphosphorylmethyl)-4-ethylbenzene
CID 160537726
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(diphenylphosphorylmethyl)-4-octyl-1-oxidopyridin-1-ium?
The IUPAC name of 2,6-bis(diphenylphosphorylmethyl)-4-octyl-1-oxidopyridin-1-ium (CID 101234152) is 2,6-bis(diphenylphosphorylmethyl)-4-octyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 2,6-bis(diphenylphosphorylmethyl)-4-octyl-1-oxidopyridin-1-ium?
The canonical SMILES for 2,6-bis(diphenylphosphorylmethyl)-4-octyl-1-oxidopyridin-1-ium is CCCCCCCCc1cc(CP(=O)(c2ccccc2)c2ccccc2)[n+]([O-])c(CP(=O)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2,6-bis(diphenylphosphorylmethyl)-4-octyl-1-oxidopyridin-1-ium?
The InChIKey is NTFYGLWLBMOIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43NO3P2/c1-2-3-4-5-6-11-20-33-29-34(31-44(42,36-21-12-7-13-22-36)37-23-14-8-15-24-37)40(41)35(30-33)32-45(43,38-25-16-9-17-26-38)39-27-18-10-19-28-39/h7-10,12-19,21-30H,2-6,11,20,31-32H2,1H3.
What are the key properties of 2,6-bis(diphenylphosphorylmethyl)-4-octyl-1-oxidopyridin-1-ium?
2,6-bis(diphenylphosphorylmethyl)-4-octyl-1-oxidopyridin-1-ium has a molecular weight of 635.73 g/mol, XLogP of 8.25, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(diphenylphosphorylmethyl)-4-octyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 101234152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).