2-[[hydroxy(pentadecoxy)phosphoryl]methoxy]ethyl-trimethylazanium

C21H47NO4P+ — CID 10046997

IUPAC2-[[hydroxy(pentadecoxy)phosphoryl]methoxy]ethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCOP(=O)(O)COCC[N+](C)(C)C
InChIInChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-27(23,24)21-25-20-18-22(2,3)4/h5-21H2,1-4H3/p+1
InChIKeyIUTXMHAFZIDHLX-UHFFFAOYSA-O
MW408.58 g/mol
LogP5.96
Rot. Bonds20

About 2-[[hydroxy(pentadecoxy)phosphoryl]methoxy]ethyl-trimethylazanium

2-[[hydroxy(pentadecoxy)phosphoryl]methoxy]ethyl-trimethylazanium (PubChem CID 10046997) has the molecular formula C21H47NO4P+ and a molecular weight of 408.58 g/mol. Its IUPAC name is 2-[[hydroxy(pentadecoxy)phosphoryl]methoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[hydroxy(pentadecoxy)phosphoryl]methoxy]ethyl-trimethylazanium
PubChem CID10046997
Molecular FormulaC21H47NO4P+
Molecular Weight408.58 g/mol
Exact Mass408.32
IUPAC Name2-[[hydroxy(pentadecoxy)phosphoryl]methoxy]ethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCOP(=O)(O)COCC[N+](C)(C)C
InChIInChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-27(23,24)21-25-20-18-22(2,3)4/h5-21H2,1-4H3/p+1
InChIKeyIUTXMHAFZIDHLX-UHFFFAOYSA-O
XLogP5.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

hexoxy(hexoxymethyl)phosphinic acid
CID 12573393
tetradecoxy-[2-(trimethylazaniumyl)ethoxymethyl]phosphinate
CID 10960195
2-[hydroxy(pentadecyl)phosphoryl]oxyethyl-trimethylazanium
CID 135313648
2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium
CID 174480376
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
butyl(decoxy)phosphinic acid
CID 139947140
heptoxy(octadecyl)phosphinic acid
CID 139947141
butyl(hexoxy)phosphinic acid
CID 15271220

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy(pentadecoxy)phosphoryl]methoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[[hydroxy(pentadecoxy)phosphoryl]methoxy]ethyl-trimethylazanium (CID 10046997) is 2-[[hydroxy(pentadecoxy)phosphoryl]methoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[hydroxy(pentadecoxy)phosphoryl]methoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[[hydroxy(pentadecoxy)phosphoryl]methoxy]ethyl-trimethylazanium is CCCCCCCCCCCCCCCOP(=O)(O)COCC[N+](C)(C)C.
What is the InChIKey of 2-[[hydroxy(pentadecoxy)phosphoryl]methoxy]ethyl-trimethylazanium?
The InChIKey is IUTXMHAFZIDHLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-27(23,24)21-25-20-18-22(2,3)4/h5-21H2,1-4H3/p+1.
What are the key properties of 2-[[hydroxy(pentadecoxy)phosphoryl]methoxy]ethyl-trimethylazanium?
2-[[hydroxy(pentadecoxy)phosphoryl]methoxy]ethyl-trimethylazanium has a molecular weight of 408.58 g/mol, XLogP of 5.96, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy(pentadecoxy)phosphoryl]methoxy]ethyl-trimethylazanium is sourced from PubChem (CID 10046997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).