2-(dibutylamino)ethanol;[(Z)-octadec-9-enyl] dihydrogen phosphate

C28H60NO5P — CID 6437190

IUPAC2-(dibutylamino)ethanol;[(Z)-octadec-9-enyl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(O)O.CCCCN(CCO)CCCC
InChIInChI=1S/C18H37O4P.C10H23NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-3-5-7-11(9-10-12)8-6-4-2/h9-10H,2-8,11-18H2,1H3,(H2,19,20,21);12H,3-10H2,1-2H3/b10-9-;
InChIKeyQQAUPQIMUBFZHM-KVVVOXFISA-N
MW521.76 g/mol
LogP8.01
Rot. Bonds25

About 2-(dibutylamino)ethanol;[(Z)-octadec-9-enyl] dihydrogen phosphate

2-(dibutylamino)ethanol;[(Z)-octadec-9-enyl] dihydrogen phosphate (PubChem CID 6437190) has the molecular formula C28H60NO5P and a molecular weight of 521.76 g/mol. Its IUPAC name is 2-(dibutylamino)ethanol;[(Z)-octadec-9-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name2-(dibutylamino)ethanol;[(Z)-octadec-9-enyl] dihydrogen phosphate
PubChem CID6437190
Molecular FormulaC28H60NO5P
Molecular Weight521.76 g/mol
Exact Mass521.42
IUPAC Name2-(dibutylamino)ethanol;[(Z)-octadec-9-enyl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(O)O.CCCCN(CCO)CCCC
InChIInChI=1S/C18H37O4P.C10H23NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-3-5-7-11(9-10-12)8-6-4-2/h9-10H,2-8,11-18H2,1H3,(H2,19,20,21);12H,3-10H2,1-2H3/b10-9-;
InChIKeyQQAUPQIMUBFZHM-KVVVOXFISA-N
XLogP8.01
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.76
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Oleylphosphocholine
CID 9932595
Erufosine
CID 10323834
Erucylphosphocholine
CID 6439461
Elaidylphosphocholine
CID 14856193
11-Cyclopentadecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24801717
Oleylphosphonocholine
CID 45266434
2-[Docos-13-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 132550
2-[Hydroxy(2-octadec-9-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 4590
Trimethyl(3-phosphonooxypentacos-16-enyl)azanium
CID 53940194
Trimethyl(2-phosphonooxyicos-11-enyl)azanium
CID 54094987
Trimethyl(2-phosphonooxytetracos-15-enyl)azanium
CID 54211139
Trimethyl-(4-octadec-9-enoxy-2-phosphonooxybutyl)azanium
CID 54297003

Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)ethanol;[(Z)-octadec-9-enyl] dihydrogen phosphate?
The IUPAC name of 2-(dibutylamino)ethanol;[(Z)-octadec-9-enyl] dihydrogen phosphate (CID 6437190) is 2-(dibutylamino)ethanol;[(Z)-octadec-9-enyl] dihydrogen phosphate.
What is the SMILES notation for 2-(dibutylamino)ethanol;[(Z)-octadec-9-enyl] dihydrogen phosphate?
The canonical SMILES for 2-(dibutylamino)ethanol;[(Z)-octadec-9-enyl] dihydrogen phosphate is CCCCCCCC/C=C\CCCCCCCCOP(=O)(O)O.CCCCN(CCO)CCCC.
What is the InChIKey of 2-(dibutylamino)ethanol;[(Z)-octadec-9-enyl] dihydrogen phosphate?
The InChIKey is QQAUPQIMUBFZHM-KVVVOXFISA-N. The full InChI is InChI=1S/C18H37O4P.C10H23NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-3-5-7-11(9-10-12)8-6-4-2/h9-10H,2-8,11-18H2,1H3,(H2,19,20,21);12H,3-10H2,1-2H3/b10-9-;.
What are the key properties of 2-(dibutylamino)ethanol;[(Z)-octadec-9-enyl] dihydrogen phosphate?
2-(dibutylamino)ethanol;[(Z)-octadec-9-enyl] dihydrogen phosphate has a molecular weight of 521.76 g/mol, XLogP of 8.01, 25 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)ethanol;[(Z)-octadec-9-enyl] dihydrogen phosphate is sourced from PubChem (CID 6437190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).