azanium [(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropyl] hydrogen phosphate

C20H42NO7P — CID 5283532

IUPACazanium [(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropyl] hydrogen phosphate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])O.[NH4+]
InChIInChI=1S/C20H39O7P.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25;/h8-9,19,21H,2-7,10-18H2,1H3,(H2,23,24,25);1H3/b9-8-;/t19-;/m1./s1
InChIKeyNUOASUMPYUGZAI-FZMGIHSNSA-N
MW439.53 g/mol
LogP4.39
Rot. Bonds19

About azanium [(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropyl] hydrogen phosphate

azanium [(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropyl] hydrogen phosphate (PubChem CID 5283532) has the molecular formula C20H42NO7P and a molecular weight of 439.53 g/mol. Its IUPAC name is azanium [(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropyl] hydrogen phosphate.

Molecular Properties

Compound Nameazanium [(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropyl] hydrogen phosphate
PubChem CID5283532
Molecular FormulaC20H42NO7P
Molecular Weight439.53 g/mol
Exact Mass439.27
IUPAC Nameazanium [(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropyl] hydrogen phosphate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])O.[NH4+]
InChIInChI=1S/C20H39O7P.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25;/h8-9,19,21H,2-7,10-18H2,1H3,(H2,23,24,25);1H3/b9-8-;/t19-;/m1./s1
InChIKeyNUOASUMPYUGZAI-FZMGIHSNSA-N
XLogP4.39
TPSA152.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate
CID 129320279
[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate
CID 146036944
sodium [(2R)-2-hydroxy-3-octadecanoyloxypropyl] hydrogen phosphate
CID 101184896
sodium [(2R)-2-hydroxy-3-tetradecanoyloxypropyl] hydrogen phosphate
CID 101184897
(2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate
CID 138150720
[3-[[3-[[3-[(Z)-hexadec-7-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] docosanoate
CID 165231164
(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate
CID 54376151
[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate
CID 3247018
[(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate
CID 123636603
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (Z)-hexadec-7-enoate
CID 131801715

Frequently Asked Questions

What is the IUPAC name of azanium [(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropyl] hydrogen phosphate?
The IUPAC name of azanium [(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropyl] hydrogen phosphate (CID 5283532) is azanium [(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropyl] hydrogen phosphate.
What is the SMILES notation for azanium [(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropyl] hydrogen phosphate?
The canonical SMILES for azanium [(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropyl] hydrogen phosphate is CCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])O.[NH4+].
What is the InChIKey of azanium [(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropyl] hydrogen phosphate?
The InChIKey is NUOASUMPYUGZAI-FZMGIHSNSA-N. The full InChI is InChI=1S/C20H39O7P.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25;/h8-9,19,21H,2-7,10-18H2,1H3,(H2,23,24,25);1H3/b9-8-;/t19-;/m1./s1.
What are the key properties of azanium [(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropyl] hydrogen phosphate?
azanium [(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropyl] hydrogen phosphate has a molecular weight of 439.53 g/mol, XLogP of 4.39, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium [(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropyl] hydrogen phosphate is sourced from PubChem (CID 5283532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).