bromo-[2-(1-difluorooxyphosphoryloxyhexyl)pyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium

C18H34BrF2N3O4P2 — CID 140645478

IUPACbromo-[2-(1-difluorooxyphosphoryloxyhexyl)pyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium
SMILES[CH2-]CCCCC(OP(=O)(OF)OF)C1CCCN1[P+](Br)(N1CCCC1)N1CCCC1
InChIInChI=1S/C18H34BrF2N3O4P2/c1-2-3-4-11-18(26-30(25,27-20)28-21)17-10-9-16-24(17)29(19,22-12-5-6-13-22)23-14-7-8-15-23/h17-18H,1-16H2
InChIKeyAGXRPTNKHHLXRV-UHFFFAOYSA-N
MW536.34 g/mol
LogP6.40
Rot. Bonds12

About bromo-[2-(1-difluorooxyphosphoryloxyhexyl)pyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium

bromo-[2-(1-difluorooxyphosphoryloxyhexyl)pyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium (PubChem CID 140645478) has the molecular formula C18H34BrF2N3O4P2 and a molecular weight of 536.34 g/mol. Its IUPAC name is bromo-[2-(1-difluorooxyphosphoryloxyhexyl)pyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium.

Molecular Properties

Compound Namebromo-[2-(1-difluorooxyphosphoryloxyhexyl)pyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium
PubChem CID140645478
Molecular FormulaC18H34BrF2N3O4P2
Molecular Weight536.34 g/mol
Exact Mass535.12
IUPAC Namebromo-[2-(1-difluorooxyphosphoryloxyhexyl)pyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium
SMILES[CH2-]CCCCC(OP(=O)(OF)OF)C1CCCN1[P+](Br)(N1CCCC1)N1CCCC1
InChIInChI=1S/C18H34BrF2N3O4P2/c1-2-3-4-11-18(26-30(25,27-20)28-21)17-10-9-16-24(17)29(19,22-12-5-6-13-22)23-14-7-8-15-23/h17-18H,1-16H2
InChIKeyAGXRPTNKHHLXRV-UHFFFAOYSA-N
XLogP6.40
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.34
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bromo(tripyrrolidin-1-yl)phosphanium;phosphane
CID 172841152
tris(1-cyclohexylhexadecyl) phosphate
CID 88626297
ethane;(2S)-2-(2-fluoro-1-methoxyethyl)-1-methylpyrrolidine
CID 168995701
(2S)-2-dodecan-6-yl-1-methylpyrrolidine
CID 130410209
(3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid
CID 28869402
[3-hydroxy-3-(1-methylpiperidin-2-yl)-1-phosphonopropyl]phosphonic acid
CID 157374692
1-(1-methylpiperidin-2-yl)octylindigane
CID 173269562
(1S)-1-[(2R)-1-methylpyrrolidin-2-yl]propan-1-ol;(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]propan-1-ol
CID 165045426
4-[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobutanoic acid
CID 129371127
3-(2-propan-2-ylpyrrolidin-1-yl)propane-1-sulfonyl chloride
CID 112594739
1-methyl-2-octan-4-ylpyrrolidine
CID 167172274
1-(2-amino-4-methoxybutanoyl)piperidine-3-carboxylic acid
CID 62475203

Frequently Asked Questions

What is the IUPAC name of bromo-[2-(1-difluorooxyphosphoryloxyhexyl)pyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium?
The IUPAC name of bromo-[2-(1-difluorooxyphosphoryloxyhexyl)pyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium (CID 140645478) is bromo-[2-(1-difluorooxyphosphoryloxyhexyl)pyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium.
What is the SMILES notation for bromo-[2-(1-difluorooxyphosphoryloxyhexyl)pyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium?
The canonical SMILES for bromo-[2-(1-difluorooxyphosphoryloxyhexyl)pyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium is [CH2-]CCCCC(OP(=O)(OF)OF)C1CCCN1[P+](Br)(N1CCCC1)N1CCCC1.
What is the InChIKey of bromo-[2-(1-difluorooxyphosphoryloxyhexyl)pyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium?
The InChIKey is AGXRPTNKHHLXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34BrF2N3O4P2/c1-2-3-4-11-18(26-30(25,27-20)28-21)17-10-9-16-24(17)29(19,22-12-5-6-13-22)23-14-7-8-15-23/h17-18H,1-16H2.
What are the key properties of bromo-[2-(1-difluorooxyphosphoryloxyhexyl)pyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium?
bromo-[2-(1-difluorooxyphosphoryloxyhexyl)pyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium has a molecular weight of 536.34 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[2-(1-difluorooxyphosphoryloxyhexyl)pyrrolidin-1-yl]-dipyrrolidin-1-ylphosphanium is sourced from PubChem (CID 140645478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).