3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium

C22H49NO4P+ — CID 23641649

IUPAC3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OCCC[N+](C)(C)C
InChIInChI=1S/C22H48NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-28(24,25)27-22-19-20-23(2,3)4/h5-22H2,1-4H3/p+1
InChIKeyWIWXVPHATMUPGK-UHFFFAOYSA-O
MW422.61 g/mol
LogP6.70
Rot. Bonds21

About 3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium

3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium (PubChem CID 23641649) has the molecular formula C22H49NO4P+ and a molecular weight of 422.61 g/mol. Its IUPAC name is 3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium.

Molecular Properties

Compound Name3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
PubChem CID23641649
Molecular FormulaC22H49NO4P+
Molecular Weight422.61 g/mol
Exact Mass422.34
IUPAC Name3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OCCC[N+](C)(C)C
InChIInChI=1S/C22H48NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-28(24,25)27-22-19-20-23(2,3)4/h5-22H2,1-4H3/p+1
InChIKeyWIWXVPHATMUPGK-UHFFFAOYSA-O
XLogP6.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 56.70
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

3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium
CID 71587939

Frequently Asked Questions

What is the IUPAC name of 3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium?
The IUPAC name of 3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium (CID 23641649) is 3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium.
What is the SMILES notation for 3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium?
The canonical SMILES for 3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium is CCCCCCCCCCCCCCCCOP(=O)(O)OCCC[N+](C)(C)C.
What is the InChIKey of 3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium?
The InChIKey is WIWXVPHATMUPGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H48NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-28(24,25)27-22-19-20-23(2,3)4/h5-22H2,1-4H3/p+1.
What are the key properties of 3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium?
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium has a molecular weight of 422.61 g/mol, XLogP of 6.70, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium is sourced from PubChem (CID 23641649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).