7-carboxyheptyl-dimethyl-phenylphosphanium bromide

C16H26BrO2P — CID 135362418

IUPAC7-carboxyheptyl-dimethyl-phenylphosphanium bromide
SMILESC[P+](C)(CCCCCCCC(=O)O)c1ccccc1.[Br-]
InChIInChI=1S/C16H25O2P.BrH/c1-19(2,15-11-7-6-8-12-15)14-10-5-3-4-9-13-16(17)18;/h6-8,11-12H,3-5,9-10,13-14H2,1-2H3;1H
InChIKeyWNGPKCLKSARATL-UHFFFAOYSA-N
MW361.26 g/mol
LogP1.02
Rot. Bonds9

About 7-carboxyheptyl-dimethyl-phenylphosphanium bromide

7-carboxyheptyl-dimethyl-phenylphosphanium bromide (PubChem CID 135362418) has the molecular formula C16H26BrO2P and a molecular weight of 361.26 g/mol. Its IUPAC name is 7-carboxyheptyl-dimethyl-phenylphosphanium bromide.

Molecular Properties

Compound Name7-carboxyheptyl-dimethyl-phenylphosphanium bromide
PubChem CID135362418
Molecular FormulaC16H26BrO2P
Molecular Weight361.26 g/mol
Exact Mass360.09
IUPAC Name7-carboxyheptyl-dimethyl-phenylphosphanium bromide
SMILESC[P+](C)(CCCCCCCC(=O)O)c1ccccc1.[Br-]
InChIInChI=1S/C16H25O2P.BrH/c1-19(2,15-11-7-6-8-12-15)14-10-5-3-4-9-13-16(17)18;/h6-8,11-12H,3-5,9-10,13-14H2,1-2H3;1H
InChIKeyWNGPKCLKSARATL-UHFFFAOYSA-N
XLogP1.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

bromomethane;6-carboxyhexyl(triphenyl)phosphanium
CID 177012688
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
decyl-dimethyl-phenylphosphanium
CID 67813887
dodecyl-dimethyl-phenylphosphanium chloride
CID 22117723
cumene;octanoic acid
CID 174815768
benzoic acid;16-methylheptadecanoic acid
CID 70376477
2-carboxyethyl(triphenyl)phosphanium;molecular bromine;bromide
CID 102601236
2-carboxyethyl(triphenyl)phosphanium;hydrochloride
CID 87824769
bis(6-methylheptanoic acid);phthalic acid
CID 175128807
(6-butan-2-yloxy-6-oxohexyl)-triphenylphosphanium bromide
CID 133061652
10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
CID 18795791
17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
CID 18796014

Frequently Asked Questions

What is the IUPAC name of 7-carboxyheptyl-dimethyl-phenylphosphanium bromide?
The IUPAC name of 7-carboxyheptyl-dimethyl-phenylphosphanium bromide (CID 135362418) is 7-carboxyheptyl-dimethyl-phenylphosphanium bromide.
What is the SMILES notation for 7-carboxyheptyl-dimethyl-phenylphosphanium bromide?
The canonical SMILES for 7-carboxyheptyl-dimethyl-phenylphosphanium bromide is C[P+](C)(CCCCCCCC(=O)O)c1ccccc1.[Br-].
What is the InChIKey of 7-carboxyheptyl-dimethyl-phenylphosphanium bromide?
The InChIKey is WNGPKCLKSARATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25O2P.BrH/c1-19(2,15-11-7-6-8-12-15)14-10-5-3-4-9-13-16(17)18;/h6-8,11-12H,3-5,9-10,13-14H2,1-2H3;1H.
What are the key properties of 7-carboxyheptyl-dimethyl-phenylphosphanium bromide?
7-carboxyheptyl-dimethyl-phenylphosphanium bromide has a molecular weight of 361.26 g/mol, XLogP of 1.02, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-carboxyheptyl-dimethyl-phenylphosphanium bromide is sourced from PubChem (CID 135362418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).