(4-octylphenyl)methyl-triphenylphosphanium;hydrobromide

C33H39BrP+ — CID 175114821

IUPAC(4-octylphenyl)methyl-triphenylphosphanium;hydrobromide
SMILESBr.CCCCCCCCc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H38P.BrH/c1-2-3-4-5-6-10-17-29-24-26-30(27-25-29)28-34(31-18-11-7-12-19-31,32-20-13-8-14-21-32)33-22-15-9-16-23-33;/h7-9,11-16,18-27H,2-6,10,17,28H2,1H3;1H/q+1;
InChIKeyHVOKACKKMCLRRY-UHFFFAOYSA-N
MW546.55 g/mol
LogP8.66
Rot. Bonds12

About (4-octylphenyl)methyl-triphenylphosphanium;hydrobromide

(4-octylphenyl)methyl-triphenylphosphanium;hydrobromide (PubChem CID 175114821) has the molecular formula C33H39BrP+ and a molecular weight of 546.55 g/mol. Its IUPAC name is (4-octylphenyl)methyl-triphenylphosphanium;hydrobromide.

Molecular Properties

Compound Name(4-octylphenyl)methyl-triphenylphosphanium;hydrobromide
PubChem CID175114821
Molecular FormulaC33H39BrP+
Molecular Weight546.55 g/mol
Exact Mass545.20
IUPAC Name(4-octylphenyl)methyl-triphenylphosphanium;hydrobromide
SMILESBr.CCCCCCCCc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H38P.BrH/c1-2-3-4-5-6-10-17-29-24-26-30(27-25-29)28-34(31-18-11-7-12-19-31,32-20-13-8-14-21-32)33-22-15-9-16-23-33;/h7-9,11-16,18-27H,2-6,10,17,28H2,1H3;1H/q+1;
InChIKeyHVOKACKKMCLRRY-UHFFFAOYSA-N
XLogP8.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

(4-nonylphenyl)methyl-triphenylphosphanium
CID 21284846
[4-(4-nonylphenyl)phenyl]methyl-triphenylphosphanium bromide
CID 19863171
6-(4-butylphenyl)hexyl-triphenylphosphanium
CID 129304665
(2-octylphenyl)methyl-triphenylphosphanium
CID 90019944
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
dodecylbenzene;sulfane
CID 20560423
hexylbenzene;hydrogen peroxide
CID 90001206
azane;tetradecylbenzene
CID 70503489

Frequently Asked Questions

What is the IUPAC name of (4-octylphenyl)methyl-triphenylphosphanium;hydrobromide?
The IUPAC name of (4-octylphenyl)methyl-triphenylphosphanium;hydrobromide (CID 175114821) is (4-octylphenyl)methyl-triphenylphosphanium;hydrobromide.
What is the SMILES notation for (4-octylphenyl)methyl-triphenylphosphanium;hydrobromide?
The canonical SMILES for (4-octylphenyl)methyl-triphenylphosphanium;hydrobromide is Br.CCCCCCCCc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-octylphenyl)methyl-triphenylphosphanium;hydrobromide?
The InChIKey is HVOKACKKMCLRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38P.BrH/c1-2-3-4-5-6-10-17-29-24-26-30(27-25-29)28-34(31-18-11-7-12-19-31,32-20-13-8-14-21-32)33-22-15-9-16-23-33;/h7-9,11-16,18-27H,2-6,10,17,28H2,1H3;1H/q+1;.
What are the key properties of (4-octylphenyl)methyl-triphenylphosphanium;hydrobromide?
(4-octylphenyl)methyl-triphenylphosphanium;hydrobromide has a molecular weight of 546.55 g/mol, XLogP of 8.66, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octylphenyl)methyl-triphenylphosphanium;hydrobromide is sourced from PubChem (CID 175114821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).