bromomethane;6-carboxyhexyl(triphenyl)phosphanium

C26H31BrO2P+ — CID 177012688

IUPACbromomethane;6-carboxyhexyl(triphenyl)phosphanium
SMILESCBr.O=C(O)CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27O2P.CH3Br/c26-25(27)20-12-1-2-13-21-28(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;1-2/h3-11,14-19H,1-2,12-13,20-21H2;1H3/p+1
InChIKeyDTEPRHKAKARNCZ-UHFFFAOYSA-O
MW486.41 g/mol
LogP6.03
Rot. Bonds10

About bromomethane;6-carboxyhexyl(triphenyl)phosphanium

bromomethane;6-carboxyhexyl(triphenyl)phosphanium (PubChem CID 177012688) has the molecular formula C26H31BrO2P+ and a molecular weight of 486.41 g/mol. Its IUPAC name is bromomethane;6-carboxyhexyl(triphenyl)phosphanium.

Molecular Properties

Compound Namebromomethane;6-carboxyhexyl(triphenyl)phosphanium
PubChem CID177012688
Molecular FormulaC26H31BrO2P+
Molecular Weight486.41 g/mol
Exact Mass485.12
IUPAC Namebromomethane;6-carboxyhexyl(triphenyl)phosphanium
SMILESCBr.O=C(O)CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27O2P.CH3Br/c26-25(27)20-12-1-2-13-21-28(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;1-2/h3-11,14-19H,1-2,12-13,20-21H2;1H3/p+1
InChIKeyDTEPRHKAKARNCZ-UHFFFAOYSA-O
XLogP6.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
7-carboxyheptyl-dimethyl-phenylphosphanium bromide
CID 135362418
2-carboxyethyl(triphenyl)phosphanium;molecular bromine;bromide
CID 102601236
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
2-carboxyethyl(triphenyl)phosphanium;hydrochloride
CID 87824769
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
[6-(ethylamino)-6-oxohexyl]-triphenylphosphanium
CID 118603839
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
12-methyltridec-12-enyl(triphenyl)phosphanium
CID 172616044
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497
2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium
CID 134958855

Frequently Asked Questions

What is the IUPAC name of bromomethane;6-carboxyhexyl(triphenyl)phosphanium?
The IUPAC name of bromomethane;6-carboxyhexyl(triphenyl)phosphanium (CID 177012688) is bromomethane;6-carboxyhexyl(triphenyl)phosphanium.
What is the SMILES notation for bromomethane;6-carboxyhexyl(triphenyl)phosphanium?
The canonical SMILES for bromomethane;6-carboxyhexyl(triphenyl)phosphanium is CBr.O=C(O)CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bromomethane;6-carboxyhexyl(triphenyl)phosphanium?
The InChIKey is DTEPRHKAKARNCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27O2P.CH3Br/c26-25(27)20-12-1-2-13-21-28(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;1-2/h3-11,14-19H,1-2,12-13,20-21H2;1H3/p+1.
What are the key properties of bromomethane;6-carboxyhexyl(triphenyl)phosphanium?
bromomethane;6-carboxyhexyl(triphenyl)phosphanium has a molecular weight of 486.41 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;6-carboxyhexyl(triphenyl)phosphanium is sourced from PubChem (CID 177012688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).