2-(tert-butylamino)ethyl [2-(12,12-dimethyltridecanoyloxy)-3-hexadecanoyloxypropyl] phosphate

C40H79NO8P- — CID 170672613

IUPAC2-(tert-butylamino)ethyl [2-(12,12-dimethyltridecanoyloxy)-3-hexadecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(C)(C)C)OC(=O)CCCCCCCCCCC(C)(C)C
InChIInChI=1S/C40H80NO8P/c1-8-9-10-11-12-13-14-15-16-17-20-23-26-29-37(42)46-34-36(35-48-50(44,45)47-33-32-41-40(5,6)7)49-38(43)30-27-24-21-18-19-22-25-28-31-39(2,3)4/h36,41H,8-35H2,1-7H3,(H,44,45)/p-1
InChIKeyMOKRWAITMNKSCW-UHFFFAOYSA-M
MW733.04 g/mol
LogP10.76
Rot. Bonds34

About 2-(tert-butylamino)ethyl [2-(12,12-dimethyltridecanoyloxy)-3-hexadecanoyloxypropyl] phosphate

2-(tert-butylamino)ethyl [2-(12,12-dimethyltridecanoyloxy)-3-hexadecanoyloxypropyl] phosphate (PubChem CID 170672613) has the molecular formula C40H79NO8P- and a molecular weight of 733.04 g/mol. Its IUPAC name is 2-(tert-butylamino)ethyl [2-(12,12-dimethyltridecanoyloxy)-3-hexadecanoyloxypropyl] phosphate.

Molecular Properties

Compound Name2-(tert-butylamino)ethyl [2-(12,12-dimethyltridecanoyloxy)-3-hexadecanoyloxypropyl] phosphate
PubChem CID170672613
Molecular FormulaC40H79NO8P-
Molecular Weight733.04 g/mol
Exact Mass732.55
IUPAC Name2-(tert-butylamino)ethyl [2-(12,12-dimethyltridecanoyloxy)-3-hexadecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(C)(C)C)OC(=O)CCCCCCCCCCC(C)(C)C
InChIInChI=1S/C40H80NO8P/c1-8-9-10-11-12-13-14-15-16-17-20-23-26-29-37(42)46-34-36(35-48-50(44,45)47-33-32-41-40(5,6)7)49-38(43)30-27-24-21-18-19-22-25-28-31-39(2,3)4/h36,41H,8-35H2,1-7H3,(H,44,45)/p-1
InChIKeyMOKRWAITMNKSCW-UHFFFAOYSA-M
XLogP10.76
TPSA123.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.04
LogP ≤ 510.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
CID 46891695
2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate
CID 158908155
2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 101048357
2-aminoethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] phosphate
CID 176746411
2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
CID 46891874
3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate
CID 176746406
2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 172897708
magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)
CID 162785566
2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
CID 165429914
2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate
CID 160658470
2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
CID 167346635

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)ethyl [2-(12,12-dimethyltridecanoyloxy)-3-hexadecanoyloxypropyl] phosphate?
The IUPAC name of 2-(tert-butylamino)ethyl [2-(12,12-dimethyltridecanoyloxy)-3-hexadecanoyloxypropyl] phosphate (CID 170672613) is 2-(tert-butylamino)ethyl [2-(12,12-dimethyltridecanoyloxy)-3-hexadecanoyloxypropyl] phosphate.
What is the SMILES notation for 2-(tert-butylamino)ethyl [2-(12,12-dimethyltridecanoyloxy)-3-hexadecanoyloxypropyl] phosphate?
The canonical SMILES for 2-(tert-butylamino)ethyl [2-(12,12-dimethyltridecanoyloxy)-3-hexadecanoyloxypropyl] phosphate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(C)(C)C)OC(=O)CCCCCCCCCCC(C)(C)C.
What is the InChIKey of 2-(tert-butylamino)ethyl [2-(12,12-dimethyltridecanoyloxy)-3-hexadecanoyloxypropyl] phosphate?
The InChIKey is MOKRWAITMNKSCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H80NO8P/c1-8-9-10-11-12-13-14-15-16-17-20-23-26-29-37(42)46-34-36(35-48-50(44,45)47-33-32-41-40(5,6)7)49-38(43)30-27-24-21-18-19-22-25-28-31-39(2,3)4/h36,41H,8-35H2,1-7H3,(H,44,45)/p-1.
What are the key properties of 2-(tert-butylamino)ethyl [2-(12,12-dimethyltridecanoyloxy)-3-hexadecanoyloxypropyl] phosphate?
2-(tert-butylamino)ethyl [2-(12,12-dimethyltridecanoyloxy)-3-hexadecanoyloxypropyl] phosphate has a molecular weight of 733.04 g/mol, XLogP of 10.76, 34 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)ethyl [2-(12,12-dimethyltridecanoyloxy)-3-hexadecanoyloxypropyl] phosphate is sourced from PubChem (CID 170672613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).