tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate

C18H40NO4P — CID 46191184

IUPACtridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCC(CC)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C18H40NO4P/c1-6-8-9-10-11-12-13-14-15-18(7-2)23-24(20,21)22-17-16-19(3,4)5/h18H,6-17H2,1-5H3
InChIKeyVSOIXBZFMKLIKT-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.50
Rot. Bonds16

About tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate

tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 46191184) has the molecular formula C18H40NO4P and a molecular weight of 365.50 g/mol. Its IUPAC name is tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Nametridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID46191184
Molecular FormulaC18H40NO4P
Molecular Weight365.50 g/mol
Exact Mass365.27
IUPAC Nametridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCC(CC)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C18H40NO4P/c1-6-8-9-10-11-12-13-14-15-18(7-2)23-24(20,21)22-17-16-19(3,4)5/h18H,6-17H2,1-5H3
InChIKeyVSOIXBZFMKLIKT-UHFFFAOYSA-N
XLogP4.50
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.50
H-Bond Donors ≤ 50
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

1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374475
[(2S)-2-methoxy-1-tetradecan-3-yloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88693262
1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374452
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313023
(1-methoxy-2-octadecoxyethyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24961445
1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 66556522
hexadecyl 1-[hexadecyl(methyl)azaniumyl]pentan-3-yl phosphate
CID 143491068
2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 13374476
[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 89157470

Frequently Asked Questions

What is the IUPAC name of tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate (CID 46191184) is tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCC(CC)OP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is VSOIXBZFMKLIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40NO4P/c1-6-8-9-10-11-12-13-14-15-18(7-2)23-24(20,21)22-17-16-19(3,4)5/h18H,6-17H2,1-5H3.
What are the key properties of tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate?
tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 365.50 g/mol, XLogP of 4.50, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 46191184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).