2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate

C17H36NO6P — CID 140898597

IUPAC2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC(C)CC(C)(C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)C(C)C
InChIInChI=1S/C17H36NO6P/c1-14(2)13-17(5,15(3)4)16(19)22-11-12-24-25(20,21)23-10-9-18(6,7)8/h14-15H,9-13H2,1-8H3
InChIKeyVXYGCKNHIUQSPI-UHFFFAOYSA-N
MW381.45 g/mol
LogP2.45
Rot. Bonds12

About 2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate

2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 140898597) has the molecular formula C17H36NO6P and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID140898597
Molecular FormulaC17H36NO6P
Molecular Weight381.45 g/mol
Exact Mass381.23
IUPAC Name2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC(C)CC(C)(C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)C(C)C
InChIInChI=1S/C17H36NO6P/c1-14(2)13-17(5,15(3)4)16(19)22-11-12-24-25(20,21)23-10-9-18(6,7)8/h14-15H,9-13H2,1-8H3
InChIKeyVXYGCKNHIUQSPI-UHFFFAOYSA-N
XLogP2.45
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one
CID 159582564
2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 59002362
2-dihydroxyphosphanyloxyethyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 123158747
2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 58922621
32-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydotriacontyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11366358
prop-2-enyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11535902
2-(dipropylamino)ethyl 2,4-dimethyl-2-propan-2-ylpentanoate;ethane
CID 142590810
2-[5-dodecoxycarbonyl-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,5,8,11-tetramethyl-11-(3-trimethoxysilylpropoxycarbonyl)tridecanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 59318676
[(2R)-2,3-bis(2,6,10,14-tetramethylpentadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177495077
2-prop-2-enoyloxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 87338155
[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18656918
2-[ethyl(propyl)amino]ethyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 118568248

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate (CID 140898597) is 2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate is CC(C)CC(C)(C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)C(C)C.
What is the InChIKey of 2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is VXYGCKNHIUQSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36NO6P/c1-14(2)13-17(5,15(3)4)16(19)22-11-12-24-25(20,21)23-10-9-18(6,7)8/h14-15H,9-13H2,1-8H3.
What are the key properties of 2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate?
2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 381.45 g/mol, XLogP of 2.45, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 140898597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).