1-[hexadecoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium

C23H51NO4P+ — CID 156631411

IUPAC1-[hexadecoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OC(CCC)[N+](C)(C)C
InChIInChI=1S/C23H50NO4P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-29(25,26)28-23(21-7-2)24(3,4)5/h23H,6-22H2,1-5H3/p+1
InChIKeyXYUHMEPFUAXOIT-UHFFFAOYSA-O
MW436.64 g/mol
LogP7.43
Rot. Bonds21

About 1-[hexadecoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium

1-[hexadecoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium (PubChem CID 156631411) has the molecular formula C23H51NO4P+ and a molecular weight of 436.64 g/mol. Its IUPAC name is 1-[hexadecoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium.

Molecular Properties

Compound Name1-[hexadecoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium
PubChem CID156631411
Molecular FormulaC23H51NO4P+
Molecular Weight436.64 g/mol
Exact Mass436.36
IUPAC Name1-[hexadecoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OC(CCC)[N+](C)(C)C
InChIInChI=1S/C23H50NO4P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-29(25,26)28-23(21-7-2)24(3,4)5/h23H,6-22H2,1-5H3/p+1
InChIKeyXYUHMEPFUAXOIT-UHFFFAOYSA-O
XLogP7.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

nonan-5-yl octadecyl hydrogen phosphate
CID 89345208
icosyl nonadecan-10-yl hydrogen phosphate
CID 54370595
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate
CID 153443822
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium
CID 71587939

Frequently Asked Questions

What is the IUPAC name of 1-[hexadecoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium?
The IUPAC name of 1-[hexadecoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium (CID 156631411) is 1-[hexadecoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium.
What is the SMILES notation for 1-[hexadecoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium?
The canonical SMILES for 1-[hexadecoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium is CCCCCCCCCCCCCCCCOP(=O)(O)OC(CCC)[N+](C)(C)C.
What is the InChIKey of 1-[hexadecoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium?
The InChIKey is XYUHMEPFUAXOIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H50NO4P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-29(25,26)28-23(21-7-2)24(3,4)5/h23H,6-22H2,1-5H3/p+1.
What are the key properties of 1-[hexadecoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium?
1-[hexadecoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium has a molecular weight of 436.64 g/mol, XLogP of 7.43, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hexadecoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium is sourced from PubChem (CID 156631411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).