[2-(naphthalen-1-ylmethoxy)-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C22H32NO6P — CID 44578062

IUPAC[2-(naphthalen-1-ylmethoxy)-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC=CCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCc1cccc2ccccc12
InChIInChI=1S/C22H32NO6P/c1-5-14-26-17-21(18-29-30(24,25)28-15-13-23(2,3)4)27-16-20-11-8-10-19-9-6-7-12-22(19)20/h5-12,21H,1,13-18H2,2-4H3
InChIKeyBUEGCUDEOWYNSL-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.14
Rot. Bonds14

About [2-(naphthalen-1-ylmethoxy)-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-(naphthalen-1-ylmethoxy)-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 44578062) has the molecular formula C22H32NO6P and a molecular weight of 437.47 g/mol. Its IUPAC name is [2-(naphthalen-1-ylmethoxy)-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-(naphthalen-1-ylmethoxy)-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID44578062
Molecular FormulaC22H32NO6P
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name[2-(naphthalen-1-ylmethoxy)-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC=CCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCc1cccc2ccccc12
InChIInChI=1S/C22H32NO6P/c1-5-14-26-17-21(18-29-30(24,25)28-15-13-23(2,3)4)27-16-20-11-8-10-19-9-6-7-12-22(19)20/h5-12,21H,1,13-18H2,2-4H3
InChIKeyBUEGCUDEOWYNSL-UHFFFAOYSA-N
XLogP3.14
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.14
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-hydroperoxy-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87170931
[(2R)-2,3-diphenoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 68911842
prop-2-enyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11535902
(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
[3-(benzotriazol-1-ylmethoxy)-2-butoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 44577660
2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 87400762
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
[3-octadecoxy-2-(1,2-oxazol-3-yloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 14482110
[(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177397477

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-1-ylmethoxy)-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-(naphthalen-1-ylmethoxy)-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 44578062) is [2-(naphthalen-1-ylmethoxy)-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-(naphthalen-1-ylmethoxy)-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-(naphthalen-1-ylmethoxy)-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is C=CCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCc1cccc2ccccc12.
What is the InChIKey of [2-(naphthalen-1-ylmethoxy)-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is BUEGCUDEOWYNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32NO6P/c1-5-14-26-17-21(18-29-30(24,25)28-15-13-23(2,3)4)27-16-20-11-8-10-19-9-6-7-12-22(19)20/h5-12,21H,1,13-18H2,2-4H3.
What are the key properties of [2-(naphthalen-1-ylmethoxy)-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-(naphthalen-1-ylmethoxy)-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 437.47 g/mol, XLogP of 3.14, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-1-ylmethoxy)-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 44578062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).