2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium

C32H61NO5P+ — CID 19866536

IUPAC2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(CCOP(O)OCC[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C32H61NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-35-30-32(36-29-31-22-19-18-20-23-31)24-27-37-39(34)38-28-25-33(2,3)4/h18-20,22-23,32,34H,5-17,21,24-30H2,1-4H3/q+1
InChIKeyGURPCACFJOUFEJ-UHFFFAOYSA-N
MW570.82 g/mol
LogP8.42
Rot. Bonds28

About 2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium

2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium (PubChem CID 19866536) has the molecular formula C32H61NO5P+ and a molecular weight of 570.82 g/mol. Its IUPAC name is 2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium
PubChem CID19866536
Molecular FormulaC32H61NO5P+
Molecular Weight570.82 g/mol
Exact Mass570.43
IUPAC Name2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(CCOP(O)OCC[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C32H61NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-35-30-32(36-29-31-22-19-18-20-23-31)24-27-37-39(34)38-28-25-33(2,3)4/h18-20,22-23,32,34H,5-17,21,24-30H2,1-4H3/q+1
InChIKeyGURPCACFJOUFEJ-UHFFFAOYSA-N
XLogP8.42
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.82
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy(4-phenylmethoxyoctoxy)phosphanyl]oxyethyl-trimethylazanium
CID 19879084
2-[(3-hexadecoxy-2-phenylmethoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium
CID 19890573
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
2-[hydroxy-[5-[(4-methoxyphenyl)methoxy]nonoxy]phosphanyl]oxyethyl-trimethylazanium
CID 19879111
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
benzyl hexyl hydrogen phosphite
CID 174676176
benzyl dodecyl hydrogen phosphite
CID 161198417
1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene
CID 155015070
1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene
CID 126561997
2-[(4-hexadecoxy-2-hydroxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium
CID 19866548
1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene
CID 145255720
4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 15735677

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium (CID 19866536) is 2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCOCC(CCOP(O)OCC[N+](C)(C)C)OCc1ccccc1.
What is the InChIKey of 2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium?
The InChIKey is GURPCACFJOUFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-35-30-32(36-29-31-22-19-18-20-23-31)24-27-37-39(34)38-28-25-33(2,3)4/h18-20,22-23,32,34H,5-17,21,24-30H2,1-4H3/q+1.
What are the key properties of 2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium?
2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium has a molecular weight of 570.82 g/mol, XLogP of 8.42, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 19866536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).