7-(2-hexyl-5,5-dimethyl-1,3-dioxan-2-yl)heptyl-triphenylphosphanium bromide

C37H52BrO2P — CID 10963277

IUPAC7-(2-hexyl-5,5-dimethyl-1,3-dioxan-2-yl)heptyl-triphenylphosphanium bromide
SMILESCCCCCCC1(CCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)OCC(C)(C)CO1.[Br-]
InChIInChI=1S/C37H52O2P.BrH/c1-4-5-6-19-28-37(38-31-36(2,3)32-39-37)29-20-8-7-9-21-30-40(33-22-13-10-14-23-33,34-24-15-11-16-25-34)35-26-17-12-18-27-35;/h10-18,22-27H,4-9,19-21,28-32H2,1-3H3;1H/q+1;/p-1
InChIKeyQMSHFLBGJQAYBY-UHFFFAOYSA-M
MW639.70 g/mol
LogP6.06
Rot. Bonds16

About 7-(2-hexyl-5,5-dimethyl-1,3-dioxan-2-yl)heptyl-triphenylphosphanium bromide

7-(2-hexyl-5,5-dimethyl-1,3-dioxan-2-yl)heptyl-triphenylphosphanium bromide (PubChem CID 10963277) has the molecular formula C37H52BrO2P and a molecular weight of 639.70 g/mol. Its IUPAC name is 7-(2-hexyl-5,5-dimethyl-1,3-dioxan-2-yl)heptyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name7-(2-hexyl-5,5-dimethyl-1,3-dioxan-2-yl)heptyl-triphenylphosphanium bromide
PubChem CID10963277
Molecular FormulaC37H52BrO2P
Molecular Weight639.70 g/mol
Exact Mass638.29
IUPAC Name7-(2-hexyl-5,5-dimethyl-1,3-dioxan-2-yl)heptyl-triphenylphosphanium bromide
SMILESCCCCCCC1(CCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)OCC(C)(C)CO1.[Br-]
InChIInChI=1S/C37H52O2P.BrH/c1-4-5-6-19-28-37(38-31-36(2,3)32-39-37)29-20-8-7-9-21-30-40(33-22-13-10-14-23-33,34-24-15-11-16-25-34)35-26-17-12-18-27-35;/h10-18,22-27H,4-9,19-21,28-32H2,1-3H3;1H/q+1;/p-1
InChIKeyQMSHFLBGJQAYBY-UHFFFAOYSA-M
XLogP6.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.70
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

nonyl(triphenyl)phosphanium;phosphane;bromide
CID 174988859
hexyl(triphenyl)phosphanium
CID 2724570
dodecyl(triphenyl)phosphanium iodide
CID 22245251
triphenyl(undecyl)phosphanium chloride
CID 22921220
dodecyl(triphenyl)phosphanium fluoride
CID 88725542
10-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)decyl-triphenylphosphanium
CID 11262335
nonyl(triphenyl)phosphanium;trichlorozinc(1-)
CID 19420228
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
triphenyl(tetradecyl)phosphanium phenoxide
CID 18356136
octyl(triphenyl)phosphanium phenoxide
CID 18355967
butyl(triphenyl)phosphanium;phosphane;chloride
CID 172806882
3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium
CID 10604506

Frequently Asked Questions

What is the IUPAC name of 7-(2-hexyl-5,5-dimethyl-1,3-dioxan-2-yl)heptyl-triphenylphosphanium bromide?
The IUPAC name of 7-(2-hexyl-5,5-dimethyl-1,3-dioxan-2-yl)heptyl-triphenylphosphanium bromide (CID 10963277) is 7-(2-hexyl-5,5-dimethyl-1,3-dioxan-2-yl)heptyl-triphenylphosphanium bromide.
What is the SMILES notation for 7-(2-hexyl-5,5-dimethyl-1,3-dioxan-2-yl)heptyl-triphenylphosphanium bromide?
The canonical SMILES for 7-(2-hexyl-5,5-dimethyl-1,3-dioxan-2-yl)heptyl-triphenylphosphanium bromide is CCCCCCC1(CCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)OCC(C)(C)CO1.[Br-].
What is the InChIKey of 7-(2-hexyl-5,5-dimethyl-1,3-dioxan-2-yl)heptyl-triphenylphosphanium bromide?
The InChIKey is QMSHFLBGJQAYBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H52O2P.BrH/c1-4-5-6-19-28-37(38-31-36(2,3)32-39-37)29-20-8-7-9-21-30-40(33-22-13-10-14-23-33,34-24-15-11-16-25-34)35-26-17-12-18-27-35;/h10-18,22-27H,4-9,19-21,28-32H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 7-(2-hexyl-5,5-dimethyl-1,3-dioxan-2-yl)heptyl-triphenylphosphanium bromide?
7-(2-hexyl-5,5-dimethyl-1,3-dioxan-2-yl)heptyl-triphenylphosphanium bromide has a molecular weight of 639.70 g/mol, XLogP of 6.06, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hexyl-5,5-dimethyl-1,3-dioxan-2-yl)heptyl-triphenylphosphanium bromide is sourced from PubChem (CID 10963277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).