(4-hydroxy-5-octanoyloxy-1-phosphonooxypentan-2-yl)-trimethylazanium

C16H35NO7P+ — CID 175531335

IUPAC(4-hydroxy-5-octanoyloxy-1-phosphonooxypentan-2-yl)-trimethylazanium
SMILESCCCCCCCC(=O)OCC(O)CC(COP(=O)(O)O)[N+](C)(C)C
InChIInChI=1S/C16H34NO7P/c1-5-6-7-8-9-10-16(19)23-13-15(18)11-14(17(2,3)4)12-24-25(20,21)22/h14-15,18H,5-13H2,1-4H3,(H-,20,21,22)/p+1
InChIKeyKTFSKXAKTHNNGU-UHFFFAOYSA-O
MW384.43 g/mol
LogP1.83
Rot. Bonds14

About (4-hydroxy-5-octanoyloxy-1-phosphonooxypentan-2-yl)-trimethylazanium

(4-hydroxy-5-octanoyloxy-1-phosphonooxypentan-2-yl)-trimethylazanium (PubChem CID 175531335) has the molecular formula C16H35NO7P+ and a molecular weight of 384.43 g/mol. Its IUPAC name is (4-hydroxy-5-octanoyloxy-1-phosphonooxypentan-2-yl)-trimethylazanium.

Molecular Properties

Compound Name(4-hydroxy-5-octanoyloxy-1-phosphonooxypentan-2-yl)-trimethylazanium
PubChem CID175531335
Molecular FormulaC16H35NO7P+
Molecular Weight384.43 g/mol
Exact Mass384.21
IUPAC Name(4-hydroxy-5-octanoyloxy-1-phosphonooxypentan-2-yl)-trimethylazanium
SMILESCCCCCCCC(=O)OCC(O)CC(COP(=O)(O)O)[N+](C)(C)C
InChIInChI=1S/C16H34NO7P/c1-5-6-7-8-9-10-16(19)23-13-15(18)11-14(17(2,3)4)12-24-25(20,21)22/h14-15,18H,5-13H2,1-4H3,(H-,20,21,22)/p+1
InChIKeyKTFSKXAKTHNNGU-UHFFFAOYSA-O
XLogP1.83
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate
CID 123636603
(2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate
CID 138150720
(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate
CID 54376151
[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate
CID 3247018
[4,5-di(octadecanoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate
CID 173132992
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate
CID 165275592
(2-hydroxy-3-phosphonooxypropyl) octadeca-10,12-diynoate
CID 54505839
azane;[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 131675299
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-5-octanoyloxy-1-phosphonooxypentan-2-yl)-trimethylazanium?
The IUPAC name of (4-hydroxy-5-octanoyloxy-1-phosphonooxypentan-2-yl)-trimethylazanium (CID 175531335) is (4-hydroxy-5-octanoyloxy-1-phosphonooxypentan-2-yl)-trimethylazanium.
What is the SMILES notation for (4-hydroxy-5-octanoyloxy-1-phosphonooxypentan-2-yl)-trimethylazanium?
The canonical SMILES for (4-hydroxy-5-octanoyloxy-1-phosphonooxypentan-2-yl)-trimethylazanium is CCCCCCCC(=O)OCC(O)CC(COP(=O)(O)O)[N+](C)(C)C.
What is the InChIKey of (4-hydroxy-5-octanoyloxy-1-phosphonooxypentan-2-yl)-trimethylazanium?
The InChIKey is KTFSKXAKTHNNGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H34NO7P/c1-5-6-7-8-9-10-16(19)23-13-15(18)11-14(17(2,3)4)12-24-25(20,21)22/h14-15,18H,5-13H2,1-4H3,(H-,20,21,22)/p+1.
What are the key properties of (4-hydroxy-5-octanoyloxy-1-phosphonooxypentan-2-yl)-trimethylazanium?
(4-hydroxy-5-octanoyloxy-1-phosphonooxypentan-2-yl)-trimethylazanium has a molecular weight of 384.43 g/mol, XLogP of 1.83, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-5-octanoyloxy-1-phosphonooxypentan-2-yl)-trimethylazanium is sourced from PubChem (CID 175531335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).