3,3-di(propan-2-yloxy)propyl-triphenylphosphanium bromide

C27H34BrO2P — CID 2724935

IUPAC3,3-di(propan-2-yloxy)propyl-triphenylphosphanium bromide
SMILESCC(C)OC(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC(C)C.[Br-]
InChIInChI=1S/C27H34O2P.BrH/c1-22(2)28-27(29-23(3)4)20-21-30(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26;/h5-19,22-23,27H,20-21H2,1-4H3;1H/q+1;/p-1
InChIKeyAAVVGPXJZLGGPO-UHFFFAOYSA-M
MW501.45 g/mol
LogP2.55
Rot. Bonds10

About 3,3-di(propan-2-yloxy)propyl-triphenylphosphanium bromide

3,3-di(propan-2-yloxy)propyl-triphenylphosphanium bromide (PubChem CID 2724935) has the molecular formula C27H34BrO2P and a molecular weight of 501.45 g/mol. Its IUPAC name is 3,3-di(propan-2-yloxy)propyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name3,3-di(propan-2-yloxy)propyl-triphenylphosphanium bromide
PubChem CID2724935
Molecular FormulaC27H34BrO2P
Molecular Weight501.45 g/mol
Exact Mass500.15
IUPAC Name3,3-di(propan-2-yloxy)propyl-triphenylphosphanium bromide
SMILESCC(C)OC(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC(C)C.[Br-]
InChIInChI=1S/C27H34O2P.BrH/c1-22(2)28-27(29-23(3)4)20-21-30(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26;/h5-19,22-23,27H,20-21H2,1-4H3;1H/q+1;/p-1
InChIKeyAAVVGPXJZLGGPO-UHFFFAOYSA-M
XLogP2.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(Ethoxycarbonylmethyl)triphenylphosphonium bromide
CID 73731
(-)-Diop
CID 395120
Phosphonium, [2-(1,3-dioxolan-2-yl)ethyl]triphenyl-, bromide (1:1)
CID 2733834
((5-((Diphenylphosphino)methyl)-2,2-dimethyl-1,3-dioxolan-4-yl)methyl)(diphenyl)phosphine
CID 122582
(2-Methoxy-ethyl)-triphenyl-phosphonium, bromide
CID 22377376
2-(1,3-Dioxan-2-yl)ethyltriphenylphosphonium bromide
CID 2724168
(1,3-Dioxolan-2-ylmethyl)triphenylphosphonium bromide
CID 2724194
(+)-2,2-Dimethyl-4,5-((diphenylphosphino)dimethyl)dioxolane
CID 3084647
(2-Ethoxyethyl)triphenylphosphoniuM broMide
CID 24189128
1,3-Dioxolan-2-ylmethyl(triphenyl)phosphanium
CID 2724195
Phosphonium, (2-ethoxy-2-hydroxyethenyl)triphenyl-, inner salt, (E)-
CID 54606597
[3-(Acetyloxy)propyl](triphenyl)phosphanium bromide
CID 24192947

Frequently Asked Questions

What is the IUPAC name of 3,3-di(propan-2-yloxy)propyl-triphenylphosphanium bromide?
The IUPAC name of 3,3-di(propan-2-yloxy)propyl-triphenylphosphanium bromide (CID 2724935) is 3,3-di(propan-2-yloxy)propyl-triphenylphosphanium bromide.
What is the SMILES notation for 3,3-di(propan-2-yloxy)propyl-triphenylphosphanium bromide?
The canonical SMILES for 3,3-di(propan-2-yloxy)propyl-triphenylphosphanium bromide is CC(C)OC(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC(C)C.[Br-].
What is the InChIKey of 3,3-di(propan-2-yloxy)propyl-triphenylphosphanium bromide?
The InChIKey is AAVVGPXJZLGGPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H34O2P.BrH/c1-22(2)28-27(29-23(3)4)20-21-30(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26;/h5-19,22-23,27H,20-21H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3,3-di(propan-2-yloxy)propyl-triphenylphosphanium bromide?
3,3-di(propan-2-yloxy)propyl-triphenylphosphanium bromide has a molecular weight of 501.45 g/mol, XLogP of 2.55, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(propan-2-yloxy)propyl-triphenylphosphanium bromide is sourced from PubChem (CID 2724935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).