[(2R)-3-(6-bromohexanoyloxy)-2-(4-pyren-1-ylbutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

C34H43BrNO8P — CID 88670732

IUPAC[(2R)-3-(6-bromohexanoyloxy)-2-(4-pyren-1-ylbutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCBr)OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C34H43BrNO8P/c1-36(2,3)21-22-42-45(39,40)43-24-29(23-41-31(37)12-5-4-6-20-35)44-32(38)13-8-9-25-14-15-28-17-16-26-10-7-11-27-18-19-30(25)34(28)33(26)27/h7,10-11,14-19,29H,4-6,8-9,12-13,20-24H2,1-3H3/t29-/m1/s1
InChIKeySPYBFHKCAQIMEG-GDLZYMKVSA-N
MW704.59 g/mol
LogP6.52
Rot. Bonds19

About [(2R)-3-(6-bromohexanoyloxy)-2-(4-pyren-1-ylbutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-(6-bromohexanoyloxy)-2-(4-pyren-1-ylbutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 88670732) has the molecular formula C34H43BrNO8P and a molecular weight of 704.59 g/mol. Its IUPAC name is [(2R)-3-(6-bromohexanoyloxy)-2-(4-pyren-1-ylbutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-(6-bromohexanoyloxy)-2-(4-pyren-1-ylbutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID88670732
Molecular FormulaC34H43BrNO8P
Molecular Weight704.59 g/mol
Exact Mass703.19
IUPAC Name[(2R)-3-(6-bromohexanoyloxy)-2-(4-pyren-1-ylbutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCBr)OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C34H43BrNO8P/c1-36(2,3)21-22-42-45(39,40)43-24-29(23-41-31(37)12-5-4-6-20-35)44-32(38)13-8-9-25-14-15-28-17-16-26-10-7-11-27-18-19-30(25)34(28)33(26)27/h7,10-11,14-19,29H,4-6,8-9,12-13,20-24H2,1-3H3/t29-/m1/s1
InChIKeySPYBFHKCAQIMEG-GDLZYMKVSA-N
XLogP6.52
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.59
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

[2-(6-pyren-1-ylhexanoyloxy)-3-triacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 131886600
(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
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642
[(2R)-3-henicosanoyloxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779086
[2-(12-methoxydodecanoyloxy)-3-[32-[2-(12-methoxydodecanoyloxy)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-32-oxodotriacontanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 85212714
[(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
[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172861104

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(6-bromohexanoyloxy)-2-(4-pyren-1-ylbutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-3-(6-bromohexanoyloxy)-2-(4-pyren-1-ylbutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 88670732) is [(2R)-3-(6-bromohexanoyloxy)-2-(4-pyren-1-ylbutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-(6-bromohexanoyloxy)-2-(4-pyren-1-ylbutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-3-(6-bromohexanoyloxy)-2-(4-pyren-1-ylbutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCBr)OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of [(2R)-3-(6-bromohexanoyloxy)-2-(4-pyren-1-ylbutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is SPYBFHKCAQIMEG-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H43BrNO8P/c1-36(2,3)21-22-42-45(39,40)43-24-29(23-41-31(37)12-5-4-6-20-35)44-32(38)13-8-9-25-14-15-28-17-16-26-10-7-11-27-18-19-30(25)34(28)33(26)27/h7,10-11,14-19,29H,4-6,8-9,12-13,20-24H2,1-3H3/t29-/m1/s1.
What are the key properties of [(2R)-3-(6-bromohexanoyloxy)-2-(4-pyren-1-ylbutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-3-(6-bromohexanoyloxy)-2-(4-pyren-1-ylbutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 704.59 g/mol, XLogP of 6.52, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(6-bromohexanoyloxy)-2-(4-pyren-1-ylbutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 88670732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).