[2-(6-pyren-1-ylhexanoyloxy)-3-triacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C60H96NO8P — CID 131886600

IUPAC[2-(6-pyren-1-ylhexanoyloxy)-3-triacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C60H96NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-39-57(62)66-49-55(50-68-70(64,65)67-48-47-61(2,3)4)69-58(63)40-34-31-32-36-51-41-42-54-44-43-52-37-35-38-53-45-46-56(51)60(54)59(52)53/h35,37-38,41-46,55H,5-34,36,39-40,47-50H2,1-4H3
InChIKeyAAOXFZULSULGQN-UHFFFAOYSA-N
MW990.40 g/mol
LogP16.29
Rot. Bonds44

About [2-(6-pyren-1-ylhexanoyloxy)-3-triacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-(6-pyren-1-ylhexanoyloxy)-3-triacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 131886600) has the molecular formula C60H96NO8P and a molecular weight of 990.40 g/mol. Its IUPAC name is [2-(6-pyren-1-ylhexanoyloxy)-3-triacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-(6-pyren-1-ylhexanoyloxy)-3-triacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID131886600
Molecular FormulaC60H96NO8P
Molecular Weight990.40 g/mol
Exact Mass989.69
IUPAC Name[2-(6-pyren-1-ylhexanoyloxy)-3-triacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C60H96NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-39-57(62)66-49-55(50-68-70(64,65)67-48-47-61(2,3)4)69-58(63)40-34-31-32-36-51-41-42-54-44-43-52-37-35-38-53-45-46-56(51)60(54)59(52)53/h35,37-38,41-46,55H,5-34,36,39-40,47-50H2,1-4H3
InChIKeyAAOXFZULSULGQN-UHFFFAOYSA-N
XLogP16.29
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.40
LogP ≤ 516.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-(6-bromohexanoyloxy)-2-(4-pyren-1-ylbutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88670732
(2-butanoyloxy-3-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 15166674
(3-tetracosanoyloxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779170
(2-heptacosanoyloxy-3-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138189325
(3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 164505658
(2-pentadecanoyloxy-3-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138248264
[(2R)-2-decanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134757769
[(2R)-3-henicosanoyloxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779086
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922174
(2-docosanoyloxy-3-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778727
(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778612
[(2R)-2-docosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778638

Frequently Asked Questions

What is the IUPAC name of [2-(6-pyren-1-ylhexanoyloxy)-3-triacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-(6-pyren-1-ylhexanoyloxy)-3-triacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 131886600) is [2-(6-pyren-1-ylhexanoyloxy)-3-triacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-(6-pyren-1-ylhexanoyloxy)-3-triacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-(6-pyren-1-ylhexanoyloxy)-3-triacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of [2-(6-pyren-1-ylhexanoyloxy)-3-triacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is AAOXFZULSULGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H96NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-39-57(62)66-49-55(50-68-70(64,65)67-48-47-61(2,3)4)69-58(63)40-34-31-32-36-51-41-42-54-44-43-52-37-35-38-53-45-46-56(51)60(54)59(52)53/h35,37-38,41-46,55H,5-34,36,39-40,47-50H2,1-4H3.
What are the key properties of [2-(6-pyren-1-ylhexanoyloxy)-3-triacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-(6-pyren-1-ylhexanoyloxy)-3-triacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 990.40 g/mol, XLogP of 16.29, 44 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-pyren-1-ylhexanoyloxy)-3-triacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 131886600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).