2,3-bis[8-(2-octylcyclopropyl)octanoyloxy]propyl (trimethylazaniumyl)methyl phosphate

C45H86NO8P — CID 164941972

IUPAC2,3-bis[8-(2-octylcyclopropyl)octanoyloxy]propyl (trimethylazaniumyl)methyl phosphate
SMILESCCCCCCCCC1CC1CCCCCCCC(=O)OCC(COP(=O)([O-])OC[N+](C)(C)C)OC(=O)CCCCCCCC1CC1CCCCCCCC
InChIInChI=1S/C45H86NO8P/c1-6-8-10-12-16-22-28-39-34-41(39)30-24-18-14-20-26-32-44(47)51-36-43(37-52-55(49,50)53-38-46(3,4)5)54-45(48)33-27-21-15-19-25-31-42-35-40(42)29-23-17-13-11-9-7-2/h39-43H,6-38H2,1-5H3
InChIKeyKAWKXIDKHKMJQN-UHFFFAOYSA-N
MW800.16 g/mol
LogP11.84
Rot. Bonds39

About 2,3-bis[8-(2-octylcyclopropyl)octanoyloxy]propyl (trimethylazaniumyl)methyl phosphate

2,3-bis[8-(2-octylcyclopropyl)octanoyloxy]propyl (trimethylazaniumyl)methyl phosphate (PubChem CID 164941972) has the molecular formula C45H86NO8P and a molecular weight of 800.16 g/mol. Its IUPAC name is 2,3-bis[8-(2-octylcyclopropyl)octanoyloxy]propyl (trimethylazaniumyl)methyl phosphate.

Molecular Properties

Compound Name2,3-bis[8-(2-octylcyclopropyl)octanoyloxy]propyl (trimethylazaniumyl)methyl phosphate
PubChem CID164941972
Molecular FormulaC45H86NO8P
Molecular Weight800.16 g/mol
Exact Mass799.61
IUPAC Name2,3-bis[8-(2-octylcyclopropyl)octanoyloxy]propyl (trimethylazaniumyl)methyl phosphate
SMILESCCCCCCCCC1CC1CCCCCCCC(=O)OCC(COP(=O)([O-])OC[N+](C)(C)C)OC(=O)CCCCCCCC1CC1CCCCCCCC
InChIInChI=1S/C45H86NO8P/c1-6-8-10-12-16-22-28-39-34-41(39)30-24-18-14-20-26-32-44(47)51-36-43(37-52-55(49,50)53-38-46(3,4)5)54-45(48)33-27-21-15-19-25-31-42-35-40(42)29-23-17-13-11-9-7-2/h39-43H,6-38H2,1-5H3
InChIKeyKAWKXIDKHKMJQN-UHFFFAOYSA-N
XLogP11.84
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.16
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
[(2S)-3-icosanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134752691
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642
[(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
[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172861104
[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778583
(2-nonadecanoyloxy-3-tetracosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779165
[(2R)-3-docosanoyloxy-2-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923447

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[8-(2-octylcyclopropyl)octanoyloxy]propyl (trimethylazaniumyl)methyl phosphate?
The IUPAC name of 2,3-bis[8-(2-octylcyclopropyl)octanoyloxy]propyl (trimethylazaniumyl)methyl phosphate (CID 164941972) is 2,3-bis[8-(2-octylcyclopropyl)octanoyloxy]propyl (trimethylazaniumyl)methyl phosphate.
What is the SMILES notation for 2,3-bis[8-(2-octylcyclopropyl)octanoyloxy]propyl (trimethylazaniumyl)methyl phosphate?
The canonical SMILES for 2,3-bis[8-(2-octylcyclopropyl)octanoyloxy]propyl (trimethylazaniumyl)methyl phosphate is CCCCCCCCC1CC1CCCCCCCC(=O)OCC(COP(=O)([O-])OC[N+](C)(C)C)OC(=O)CCCCCCCC1CC1CCCCCCCC.
What is the InChIKey of 2,3-bis[8-(2-octylcyclopropyl)octanoyloxy]propyl (trimethylazaniumyl)methyl phosphate?
The InChIKey is KAWKXIDKHKMJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H86NO8P/c1-6-8-10-12-16-22-28-39-34-41(39)30-24-18-14-20-26-32-44(47)51-36-43(37-52-55(49,50)53-38-46(3,4)5)54-45(48)33-27-21-15-19-25-31-42-35-40(42)29-23-17-13-11-9-7-2/h39-43H,6-38H2,1-5H3.
What are the key properties of 2,3-bis[8-(2-octylcyclopropyl)octanoyloxy]propyl (trimethylazaniumyl)methyl phosphate?
2,3-bis[8-(2-octylcyclopropyl)octanoyloxy]propyl (trimethylazaniumyl)methyl phosphate has a molecular weight of 800.16 g/mol, XLogP of 11.84, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[8-(2-octylcyclopropyl)octanoyloxy]propyl (trimethylazaniumyl)methyl phosphate is sourced from PubChem (CID 164941972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).