(3-hexadecoxy-2-hex-5-enoxypropyl) 2-methylidyneazaniumylethyl phosphate

C28H54NO6P — CID 59622502

IUPAC(3-hexadecoxy-2-hex-5-enoxypropyl) 2-methylidyneazaniumylethyl phosphate
SMILESC#[N+]CCOP(=O)([O-])OCC(COCCCCCCCCCCCCCCCC)OCCCCC=C
InChIInChI=1S/C28H54NO6P/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-23-32-26-28(33-24-21-9-7-5-2)27-35-36(30,31)34-25-22-29-3/h3,5,28H,2,4,6-27H2,1H3
InChIKeyZJBCJFGGUMGLHY-UHFFFAOYSA-N
MW531.72 g/mol
LogP7.69
Rot. Bonds29

About (3-hexadecoxy-2-hex-5-enoxypropyl) 2-methylidyneazaniumylethyl phosphate

(3-hexadecoxy-2-hex-5-enoxypropyl) 2-methylidyneazaniumylethyl phosphate (PubChem CID 59622502) has the molecular formula C28H54NO6P and a molecular weight of 531.72 g/mol. Its IUPAC name is (3-hexadecoxy-2-hex-5-enoxypropyl) 2-methylidyneazaniumylethyl phosphate.

Molecular Properties

Compound Name(3-hexadecoxy-2-hex-5-enoxypropyl) 2-methylidyneazaniumylethyl phosphate
PubChem CID59622502
Molecular FormulaC28H54NO6P
Molecular Weight531.72 g/mol
Exact Mass531.37
IUPAC Name(3-hexadecoxy-2-hex-5-enoxypropyl) 2-methylidyneazaniumylethyl phosphate
SMILESC#[N+]CCOP(=O)([O-])OCC(COCCCCCCCCCCCCCCCC)OCCCCC=C
InChIInChI=1S/C28H54NO6P/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-23-32-26-28(33-24-21-9-7-5-2)27-35-36(30,31)34-25-22-29-3/h3,5,28H,2,4,6-27H2,1H3
InChIKeyZJBCJFGGUMGLHY-UHFFFAOYSA-N
XLogP7.69
TPSA81.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.72
LogP ≤ 57.69
H-Bond Donors ≤ 50
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

2-azaniumylethyl 2,3-dihexadecoxypropyl phosphate
CID 172880596
[(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779422
[(2R)-2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779421
1-[3-(3-hexadecoxy-2-hex-5-enoxypropyl)peroxy-2-hex-5-enoxypropoxy]hexadecane
CID 174471025
1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol
CID 159053056
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate
CID 87317256
2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate
CID 10676460
[(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177397477

Frequently Asked Questions

What is the IUPAC name of (3-hexadecoxy-2-hex-5-enoxypropyl) 2-methylidyneazaniumylethyl phosphate?
The IUPAC name of (3-hexadecoxy-2-hex-5-enoxypropyl) 2-methylidyneazaniumylethyl phosphate (CID 59622502) is (3-hexadecoxy-2-hex-5-enoxypropyl) 2-methylidyneazaniumylethyl phosphate.
What is the SMILES notation for (3-hexadecoxy-2-hex-5-enoxypropyl) 2-methylidyneazaniumylethyl phosphate?
The canonical SMILES for (3-hexadecoxy-2-hex-5-enoxypropyl) 2-methylidyneazaniumylethyl phosphate is C#[N+]CCOP(=O)([O-])OCC(COCCCCCCCCCCCCCCCC)OCCCCC=C.
What is the InChIKey of (3-hexadecoxy-2-hex-5-enoxypropyl) 2-methylidyneazaniumylethyl phosphate?
The InChIKey is ZJBCJFGGUMGLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54NO6P/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-23-32-26-28(33-24-21-9-7-5-2)27-35-36(30,31)34-25-22-29-3/h3,5,28H,2,4,6-27H2,1H3.
What are the key properties of (3-hexadecoxy-2-hex-5-enoxypropyl) 2-methylidyneazaniumylethyl phosphate?
(3-hexadecoxy-2-hex-5-enoxypropyl) 2-methylidyneazaniumylethyl phosphate has a molecular weight of 531.72 g/mol, XLogP of 7.69, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecoxy-2-hex-5-enoxypropyl) 2-methylidyneazaniumylethyl phosphate is sourced from PubChem (CID 59622502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).