2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium

C31H59NO5P+ — CID 142741366

IUPAC2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(CCOP(=O)(O)OCC[N+](C)(C)C)cc1
InChIInChI=1S/C31H58NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-35-31-23-21-30(22-24-31)25-28-36-38(33,34)37-29-26-32(2,3)4/h21-24H,5-20,25-29H2,1-4H3/p+1
InChIKeyONZSTLKXXWJNGN-UHFFFAOYSA-O
MW556.79 g/mol
LogP8.71
Rot. Bonds26

About 2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 142741366) has the molecular formula C31H59NO5P+ and a molecular weight of 556.79 g/mol. Its IUPAC name is 2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID142741366
Molecular FormulaC31H59NO5P+
Molecular Weight556.79 g/mol
Exact Mass556.41
IUPAC Name2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(CCOP(=O)(O)OCC[N+](C)(C)C)cc1
InChIInChI=1S/C31H58NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-35-31-23-21-30(22-24-31)25-28-36-38(33,34)37-29-26-32(2,3)4/h21-24H,5-20,25-29H2,1-4H3/p+1
InChIKeyONZSTLKXXWJNGN-UHFFFAOYSA-O
XLogP8.71
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 58.71
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-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 142741392
2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 142741390
2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18471596
2-[4-[[4-[10-[dodecoxy(hydroxy)phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium
CID 101477709
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[2-[2-[(Z)-docos-13-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164889616
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 142741389
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium (CID 142741366) is 2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCOc1ccc(CCOP(=O)(O)OCC[N+](C)(C)C)cc1.
What is the InChIKey of 2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ONZSTLKXXWJNGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H58NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-35-31-23-21-30(22-24-31)25-28-36-38(33,34)37-29-26-32(2,3)4/h21-24H,5-20,25-29H2,1-4H3/p+1.
What are the key properties of 2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 556.79 g/mol, XLogP of 8.71, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 142741366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).