6-(carboxyamino)hexyl-triphenylphosphanium bromide

C25H29BrNO2P — CID 158747681

IUPAC6-(carboxyamino)hexyl-triphenylphosphanium bromide
SMILESO=C(O)NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C25H28NO2P.BrH/c27-25(28)26-20-12-1-2-13-21-29(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;/h3-11,14-19,26H,1-2,12-13,20-21H2;1H
InChIKeyINBSPPQRFSNBMJ-UHFFFAOYSA-N
MW486.39 g/mol
LogP1.81
Rot. Bonds10

About 6-(carboxyamino)hexyl-triphenylphosphanium bromide

6-(carboxyamino)hexyl-triphenylphosphanium bromide (PubChem CID 158747681) has the molecular formula C25H29BrNO2P and a molecular weight of 486.39 g/mol. Its IUPAC name is 6-(carboxyamino)hexyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name6-(carboxyamino)hexyl-triphenylphosphanium bromide
PubChem CID158747681
Molecular FormulaC25H29BrNO2P
Molecular Weight486.39 g/mol
Exact Mass485.11
IUPAC Name6-(carboxyamino)hexyl-triphenylphosphanium bromide
SMILESO=C(O)NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C25H28NO2P.BrH/c27-25(28)26-20-12-1-2-13-21-29(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;/h3-11,14-19,26H,1-2,12-13,20-21H2;1H
InChIKeyINBSPPQRFSNBMJ-UHFFFAOYSA-N
XLogP1.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
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

6-[Triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]hexylcarbamic acid
CID 142458590
10-[Triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]decylcarbamic acid
CID 142458592
8-[Triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]octylcarbamic acid
CID 142458606
Triphenylantimony bis(butylcarbamate)
CID 16686392
N-cyclohexyl-1-diphenylphosphanylformamide
CID 139171272
2-Triphenylsilylethylcarbamic acid
CID 53979833
6-[(2-Methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium
CID 71602227
(3-((Tert-butoxycarbonyl)amino)propyl)triphenylphosphonium bromide
CID 86685025
3-[(2-Methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium
CID 86685026
(6-((Tert-butoxycarbonyl)amino)hexyl)triphenylphosphonium bromide
CID 86685029
2-(Carboxyamino)propan-2-yl-triphenylphosphanium
CID 87278545
N-(1-triphenylphosphaniumylethyl)carbamate
CID 87554013

Frequently Asked Questions

What is the IUPAC name of 6-(carboxyamino)hexyl-triphenylphosphanium bromide?
The IUPAC name of 6-(carboxyamino)hexyl-triphenylphosphanium bromide (CID 158747681) is 6-(carboxyamino)hexyl-triphenylphosphanium bromide.
What is the SMILES notation for 6-(carboxyamino)hexyl-triphenylphosphanium bromide?
The canonical SMILES for 6-(carboxyamino)hexyl-triphenylphosphanium bromide is O=C(O)NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 6-(carboxyamino)hexyl-triphenylphosphanium bromide?
The InChIKey is INBSPPQRFSNBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28NO2P.BrH/c27-25(28)26-20-12-1-2-13-21-29(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;/h3-11,14-19,26H,1-2,12-13,20-21H2;1H.
What are the key properties of 6-(carboxyamino)hexyl-triphenylphosphanium bromide?
6-(carboxyamino)hexyl-triphenylphosphanium bromide has a molecular weight of 486.39 g/mol, XLogP of 1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(carboxyamino)hexyl-triphenylphosphanium bromide is sourced from PubChem (CID 158747681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).