2-[hydroxy(4-phenylmethoxyoctoxy)phosphanyl]oxyethyl-trimethylazanium

C20H37NO4P+ — CID 19879084

IUPAC2-[hydroxy(4-phenylmethoxyoctoxy)phosphanyl]oxyethyl-trimethylazanium
SMILESCCCCC(CCCOP(O)OCC[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C20H37NO4P/c1-5-6-13-20(23-18-19-11-8-7-9-12-19)14-10-16-24-26(22)25-17-15-21(2,3)4/h7-9,11-12,20,22H,5-6,10,13-18H2,1-4H3/q+1
InChIKeyQQNLTVKSKDWTDZ-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.50
Rot. Bonds15

About 2-[hydroxy(4-phenylmethoxyoctoxy)phosphanyl]oxyethyl-trimethylazanium

2-[hydroxy(4-phenylmethoxyoctoxy)phosphanyl]oxyethyl-trimethylazanium (PubChem CID 19879084) has the molecular formula C20H37NO4P+ and a molecular weight of 386.49 g/mol. Its IUPAC name is 2-[hydroxy(4-phenylmethoxyoctoxy)phosphanyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy(4-phenylmethoxyoctoxy)phosphanyl]oxyethyl-trimethylazanium
PubChem CID19879084
Molecular FormulaC20H37NO4P+
Molecular Weight386.49 g/mol
Exact Mass386.25
IUPAC Name2-[hydroxy(4-phenylmethoxyoctoxy)phosphanyl]oxyethyl-trimethylazanium
SMILESCCCCC(CCCOP(O)OCC[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C20H37NO4P/c1-5-6-13-20(23-18-19-11-8-7-9-12-19)14-10-16-24-26(22)25-17-15-21(2,3)4/h7-9,11-12,20,22H,5-6,10,13-18H2,1-4H3/q+1
InChIKeyQQNLTVKSKDWTDZ-UHFFFAOYSA-N
XLogP4.50
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-[(4-methoxyphenyl)methoxy]nonoxy]phosphanyl]oxyethyl-trimethylazanium
CID 19879111
2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium
CID 19866536
4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 15735677
benzyl hexyl hydrogen phosphite
CID 174676176
benzyl dodecyl hydrogen phosphite
CID 161198417
4-phenylmethoxynonadecan-1-ol
CID 15735676
2-[(3-hexadecoxy-2-phenylmethoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium
CID 19890573
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
oct-1-yn-4-yloxymethylbenzene
CID 154226048
2-octadecan-5-yloxyethoxymethylbenzene
CID 122548106
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(4-phenylmethoxyoctoxy)phosphanyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy(4-phenylmethoxyoctoxy)phosphanyl]oxyethyl-trimethylazanium (CID 19879084) is 2-[hydroxy(4-phenylmethoxyoctoxy)phosphanyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy(4-phenylmethoxyoctoxy)phosphanyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy(4-phenylmethoxyoctoxy)phosphanyl]oxyethyl-trimethylazanium is CCCCC(CCCOP(O)OCC[N+](C)(C)C)OCc1ccccc1.
What is the InChIKey of 2-[hydroxy(4-phenylmethoxyoctoxy)phosphanyl]oxyethyl-trimethylazanium?
The InChIKey is QQNLTVKSKDWTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO4P/c1-5-6-13-20(23-18-19-11-8-7-9-12-19)14-10-16-24-26(22)25-17-15-21(2,3)4/h7-9,11-12,20,22H,5-6,10,13-18H2,1-4H3/q+1.
What are the key properties of 2-[hydroxy(4-phenylmethoxyoctoxy)phosphanyl]oxyethyl-trimethylazanium?
2-[hydroxy(4-phenylmethoxyoctoxy)phosphanyl]oxyethyl-trimethylazanium has a molecular weight of 386.49 g/mol, XLogP of 4.50, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(4-phenylmethoxyoctoxy)phosphanyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 19879084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).