2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate

C22H48NO4P — CID 121391964

IUPAC2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate
SMILESCCN(C)CCOP(=O)(O)OCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C22H48NO4P/c1-5-23(4)19-21-27-28(24,25)26-20-17-15-13-11-9-7-6-8-10-12-14-16-18-22(2)3/h22H,5-21H2,1-4H3,(H,24,25)
InChIKeyPGEDAOFELUIROS-UHFFFAOYSA-N
MW421.60 g/mol
LogP6.80
Rot. Bonds21

About 2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate

2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate (PubChem CID 121391964) has the molecular formula C22H48NO4P and a molecular weight of 421.60 g/mol. Its IUPAC name is 2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate.

Molecular Properties

Compound Name2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate
PubChem CID121391964
Molecular FormulaC22H48NO4P
Molecular Weight421.60 g/mol
Exact Mass421.33
IUPAC Name2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate
SMILESCCN(C)CCOP(=O)(O)OCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C22H48NO4P/c1-5-23(4)19-21-27-28(24,25)26-20-17-15-13-11-9-7-6-8-10-12-14-16-18-22(2)3/h22H,5-21H2,1-4H3,(H,24,25)
InChIKeyPGEDAOFELUIROS-UHFFFAOYSA-N
XLogP6.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.60
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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(20-methylhenicosyl) hydrogen phosphate
CID 141458391
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
ethyl 16-methylheptadecyl hydrogen phosphate
CID 174994214
bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol
CID 175031846
[hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate
CID 534663
methyl 6-methylheptyl hydrogen phosphate
CID 174422400
bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine
CID 175403528
2-aminoethyl 8-methylnonyl hydrogen phosphate;2-[bis(2-hydroxyethyl)amino]ethanol
CID 174852561
6-methylheptoxy 6-methylheptyl hydrogen phosphate
CID 171569206
[hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate
CID 141159700
2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate
CID 87276102
2-ethylhexyl 8-methylnonyl hydrogen phosphate
CID 174470689

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate?
The IUPAC name of 2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate (CID 121391964) is 2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate.
What is the SMILES notation for 2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate?
The canonical SMILES for 2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate is CCN(C)CCOP(=O)(O)OCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate?
The InChIKey is PGEDAOFELUIROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48NO4P/c1-5-23(4)19-21-27-28(24,25)26-20-17-15-13-11-9-7-6-8-10-12-14-16-18-22(2)3/h22H,5-21H2,1-4H3,(H,24,25).
What are the key properties of 2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate?
2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate has a molecular weight of 421.60 g/mol, XLogP of 6.80, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate is sourced from PubChem (CID 121391964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).