2-[[(2S,3S)-3-hexadecoxy-2-hydroxybutyl]-oxophosphaniumyl]ethyl-trimethylazanium

C25H54NO3P+2 — CID 88639532

IUPAC2-[[(2S,3S)-3-hexadecoxy-2-hydroxybutyl]-oxophosphaniumyl]ethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCO[C@@H](C)[C@H](O)C[P+](=O)CC[N+](C)(C)C
InChIInChI=1S/C25H54NO3P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29-24(2)25(27)23-30(28)22-20-26(3,4)5/h24-25,27H,6-23H2,1-5H3/q+2/t24-,25+/m0/s1
InChIKeyUBWIHYRQSLLKBB-LOSJGSFVSA-N
MW447.69 g/mol
LogP6.77
Rot. Bonds22

About 2-[[(2S,3S)-3-hexadecoxy-2-hydroxybutyl]-oxophosphaniumyl]ethyl-trimethylazanium

2-[[(2S,3S)-3-hexadecoxy-2-hydroxybutyl]-oxophosphaniumyl]ethyl-trimethylazanium (PubChem CID 88639532) has the molecular formula C25H54NO3P+2 and a molecular weight of 447.69 g/mol. Its IUPAC name is 2-[[(2S,3S)-3-hexadecoxy-2-hydroxybutyl]-oxophosphaniumyl]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2S,3S)-3-hexadecoxy-2-hydroxybutyl]-oxophosphaniumyl]ethyl-trimethylazanium
PubChem CID88639532
Molecular FormulaC25H54NO3P+2
Molecular Weight447.69 g/mol
Exact Mass447.38
IUPAC Name2-[[(2S,3S)-3-hexadecoxy-2-hydroxybutyl]-oxophosphaniumyl]ethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCO[C@@H](C)[C@H](O)C[P+](=O)CC[N+](C)(C)C
InChIInChI=1S/C25H54NO3P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29-24(2)25(27)23-30(28)22-20-26(3,4)5/h24-25,27H,6-23H2,1-5H3/q+2/t24-,25+/m0/s1
InChIKeyUBWIHYRQSLLKBB-LOSJGSFVSA-N
XLogP6.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.69
LogP ≤ 56.77
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

(2R,3S)-3-hexadecoxybutane-1,2-diol
CID 14233165
2-hydroxypropyl-oxo-pentadecylphosphanium
CID 151683091
2-hydroxypropyl-oxo-undecylphosphanium
CID 173360808
(2R,3R)-3-octoxybutan-2-ol
CID 54496266
3-(3-decoxyhexadecan-2-yloxy)propyl-trimethylazanium chloride
CID 22463719
1-heptacontoxyethanol
CID 169098461
2-[hexoxy(oxo)phosphaniumyl]oxyethyl-trimethylazanium
CID 174865096
methyl 2-hydroxy-3-octadecoxybutanoate
CID 175428260
1-pentoxyethanol
CID 19598527
icosoxymethanediol
CID 175975847
2-[dodecyl(oxo)phosphaniumyl]oxyethyl-trimethylazanium
CID 20977395
trimethyl(1-tetradecoxyethyl)azanium
CID 19964252

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-3-hexadecoxy-2-hydroxybutyl]-oxophosphaniumyl]ethyl-trimethylazanium?
The IUPAC name of 2-[[(2S,3S)-3-hexadecoxy-2-hydroxybutyl]-oxophosphaniumyl]ethyl-trimethylazanium (CID 88639532) is 2-[[(2S,3S)-3-hexadecoxy-2-hydroxybutyl]-oxophosphaniumyl]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2S,3S)-3-hexadecoxy-2-hydroxybutyl]-oxophosphaniumyl]ethyl-trimethylazanium?
The canonical SMILES for 2-[[(2S,3S)-3-hexadecoxy-2-hydroxybutyl]-oxophosphaniumyl]ethyl-trimethylazanium is CCCCCCCCCCCCCCCCO[C@@H](C)[C@H](O)C[P+](=O)CC[N+](C)(C)C.
What is the InChIKey of 2-[[(2S,3S)-3-hexadecoxy-2-hydroxybutyl]-oxophosphaniumyl]ethyl-trimethylazanium?
The InChIKey is UBWIHYRQSLLKBB-LOSJGSFVSA-N. The full InChI is InChI=1S/C25H54NO3P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29-24(2)25(27)23-30(28)22-20-26(3,4)5/h24-25,27H,6-23H2,1-5H3/q+2/t24-,25+/m0/s1.
What are the key properties of 2-[[(2S,3S)-3-hexadecoxy-2-hydroxybutyl]-oxophosphaniumyl]ethyl-trimethylazanium?
2-[[(2S,3S)-3-hexadecoxy-2-hydroxybutyl]-oxophosphaniumyl]ethyl-trimethylazanium has a molecular weight of 447.69 g/mol, XLogP of 6.77, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-3-hexadecoxy-2-hydroxybutyl]-oxophosphaniumyl]ethyl-trimethylazanium is sourced from PubChem (CID 88639532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).