1-ethyl-4-methylbenzene;oxo-[6-[oxo(phenoxy)phosphaniumyl]oxyhexoxy]-phenoxyphosphanium;pentane

C32H46O6P2+2 — CID 91446151

IUPAC1-ethyl-4-methylbenzene;oxo-[6-[oxo(phenoxy)phosphaniumyl]oxyhexoxy]-phenoxyphosphanium;pentane
SMILESCCCCC.CCc1ccc(C)cc1.O=[P+](OCCCCCCO[P+](=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H22O6P2.C9H12.C5H12/c19-25(23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-26(20)24-18-13-7-4-8-14-18;1-3-9-6-4-8(2)5-7-9;1-3-5-4-2/h3-8,11-14H,1-2,9-10,15-16H2;4-7H,3H2,1-2H3;3-5H2,1-2H3/q+2;;
InChIKeyAENPUODIURHHCF-UHFFFAOYSA-N
MW588.66 g/mol
LogP10.81
Rot. Bonds16

About 1-ethyl-4-methylbenzene;oxo-[6-[oxo(phenoxy)phosphaniumyl]oxyhexoxy]-phenoxyphosphanium;pentane

1-ethyl-4-methylbenzene;oxo-[6-[oxo(phenoxy)phosphaniumyl]oxyhexoxy]-phenoxyphosphanium;pentane (PubChem CID 91446151) has the molecular formula C32H46O6P2+2 and a molecular weight of 588.66 g/mol. Its IUPAC name is 1-ethyl-4-methylbenzene;oxo-[6-[oxo(phenoxy)phosphaniumyl]oxyhexoxy]-phenoxyphosphanium;pentane.

Molecular Properties

Compound Name1-ethyl-4-methylbenzene;oxo-[6-[oxo(phenoxy)phosphaniumyl]oxyhexoxy]-phenoxyphosphanium;pentane
PubChem CID91446151
Molecular FormulaC32H46O6P2+2
Molecular Weight588.66 g/mol
Exact Mass588.28
IUPAC Name1-ethyl-4-methylbenzene;oxo-[6-[oxo(phenoxy)phosphaniumyl]oxyhexoxy]-phenoxyphosphanium;pentane
SMILESCCCCC.CCc1ccc(C)cc1.O=[P+](OCCCCCCO[P+](=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H22O6P2.C9H12.C5H12/c19-25(23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-26(20)24-18-13-7-4-8-14-18;1-3-9-6-4-8(2)5-7-9;1-3-5-4-2/h3-8,11-14H,1-2,9-10,15-16H2;4-7H,3H2,1-2H3;3-5H2,1-2H3/q+2;;
InChIKeyAENPUODIURHHCF-UHFFFAOYSA-N
XLogP10.81
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.66
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

oxo-phenoxy-undecoxyphosphanium
CID 67392956
(4-formylphenoxy)-hexadecoxy-oxophosphanium
CID 57357192
benzene;dihexoxy(oxo)phosphanium
CID 19391965
ethylbenzene;1-ethyl-4-methylbenzene;propane
CID 160625021
1-ethyl-4-methylcyclodeca-1,3,5,7,9-pentaene
CID 123858491
octoxy-phenyl-sulfanylidenephosphanium
CID 86243593
hexyl-oxo-phenoxyphosphanium
CID 67135564
heptoxy-oxo-phenylphosphanium
CID 14512427
1-methyl-4-(5-phenoxypentyl)benzene
CID 19755668
1-methyl-4-(octoxymethyl)benzene
CID 86156710
hexakis(decane);ethylbenzene
CID 173398562
dioctadecoxy(oxo)phosphanium
CID 6327799

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methylbenzene;oxo-[6-[oxo(phenoxy)phosphaniumyl]oxyhexoxy]-phenoxyphosphanium;pentane?
The IUPAC name of 1-ethyl-4-methylbenzene;oxo-[6-[oxo(phenoxy)phosphaniumyl]oxyhexoxy]-phenoxyphosphanium;pentane (CID 91446151) is 1-ethyl-4-methylbenzene;oxo-[6-[oxo(phenoxy)phosphaniumyl]oxyhexoxy]-phenoxyphosphanium;pentane.
What is the SMILES notation for 1-ethyl-4-methylbenzene;oxo-[6-[oxo(phenoxy)phosphaniumyl]oxyhexoxy]-phenoxyphosphanium;pentane?
The canonical SMILES for 1-ethyl-4-methylbenzene;oxo-[6-[oxo(phenoxy)phosphaniumyl]oxyhexoxy]-phenoxyphosphanium;pentane is CCCCC.CCc1ccc(C)cc1.O=[P+](OCCCCCCO[P+](=O)Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 1-ethyl-4-methylbenzene;oxo-[6-[oxo(phenoxy)phosphaniumyl]oxyhexoxy]-phenoxyphosphanium;pentane?
The InChIKey is AENPUODIURHHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6P2.C9H12.C5H12/c19-25(23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-26(20)24-18-13-7-4-8-14-18;1-3-9-6-4-8(2)5-7-9;1-3-5-4-2/h3-8,11-14H,1-2,9-10,15-16H2;4-7H,3H2,1-2H3;3-5H2,1-2H3/q+2;;.
What are the key properties of 1-ethyl-4-methylbenzene;oxo-[6-[oxo(phenoxy)phosphaniumyl]oxyhexoxy]-phenoxyphosphanium;pentane?
1-ethyl-4-methylbenzene;oxo-[6-[oxo(phenoxy)phosphaniumyl]oxyhexoxy]-phenoxyphosphanium;pentane has a molecular weight of 588.66 g/mol, XLogP of 10.81, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methylbenzene;oxo-[6-[oxo(phenoxy)phosphaniumyl]oxyhexoxy]-phenoxyphosphanium;pentane is sourced from PubChem (CID 91446151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).