2-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]ethyl propan-2-yl phosphate

C16H35N2O5P — CID 123175613

IUPAC2-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]ethyl propan-2-yl phosphate
SMILESCCC(C)(C)C(=O)NCCC[N+](C)(C)CCOP(=O)([O-])OC(C)C
InChIInChI=1S/C16H35N2O5P/c1-8-16(4,5)15(19)17-10-9-11-18(6,7)12-13-22-24(20,21)23-14(2)3/h14H,8-13H2,1-7H3,(H-,17,19,20,21)
InChIKeyCFRBHZICQNJHJU-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.92
Rot. Bonds12

About 2-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]ethyl propan-2-yl phosphate

2-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]ethyl propan-2-yl phosphate (PubChem CID 123175613) has the molecular formula C16H35N2O5P and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]ethyl propan-2-yl phosphate.

Molecular Properties

Compound Name2-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]ethyl propan-2-yl phosphate
PubChem CID123175613
Molecular FormulaC16H35N2O5P
Molecular Weight366.44 g/mol
Exact Mass366.23
IUPAC Name2-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]ethyl propan-2-yl phosphate
SMILESCCC(C)(C)C(=O)NCCC[N+](C)(C)CCOP(=O)([O-])OC(C)C
InChIInChI=1S/C16H35N2O5P/c1-8-16(4,5)15(19)17-10-9-11-18(6,7)12-13-22-24(20,21)23-14(2)3/h14H,8-13H2,1-7H3,(H-,17,19,20,21)
InChIKeyCFRBHZICQNJHJU-UHFFFAOYSA-N
XLogP1.92
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]ethyl propan-2-yl phosphate?
The IUPAC name of 2-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]ethyl propan-2-yl phosphate (CID 123175613) is 2-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]ethyl propan-2-yl phosphate.
What is the SMILES notation for 2-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]ethyl propan-2-yl phosphate?
The canonical SMILES for 2-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]ethyl propan-2-yl phosphate is CCC(C)(C)C(=O)NCCC[N+](C)(C)CCOP(=O)([O-])OC(C)C.
What is the InChIKey of 2-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]ethyl propan-2-yl phosphate?
The InChIKey is CFRBHZICQNJHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N2O5P/c1-8-16(4,5)15(19)17-10-9-11-18(6,7)12-13-22-24(20,21)23-14(2)3/h14H,8-13H2,1-7H3,(H-,17,19,20,21).
What are the key properties of 2-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]ethyl propan-2-yl phosphate?
2-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]ethyl propan-2-yl phosphate has a molecular weight of 366.44 g/mol, XLogP of 1.92, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]ethyl propan-2-yl phosphate is sourced from PubChem (CID 123175613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).