bis(2-ethylhexyl) hydrogen phosphate;1-butylimidazole

C23H47N2O4P — CID 175738721

IUPACbis(2-ethylhexyl) hydrogen phosphate;1-butylimidazole
SMILESCCCCC(CC)COP(=O)(O)OCC(CC)CCCC.CCCCn1ccnc1
InChIInChI=1S/C16H35O4P.C7H12N2/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-2-3-5-9-6-4-8-7-9/h15-16H,5-14H2,1-4H3,(H,17,18);4,6-7H,2-3,5H2,1H3
InChIKeyGVDPBAYYPUNTOA-UHFFFAOYSA-N
MW446.61 g/mol
LogP7.24
Rot. Bonds17

About bis(2-ethylhexyl) hydrogen phosphate;1-butylimidazole

bis(2-ethylhexyl) hydrogen phosphate;1-butylimidazole (PubChem CID 175738721) has the molecular formula C23H47N2O4P and a molecular weight of 446.61 g/mol. Its IUPAC name is bis(2-ethylhexyl) hydrogen phosphate;1-butylimidazole.

Molecular Properties

Compound Namebis(2-ethylhexyl) hydrogen phosphate;1-butylimidazole
PubChem CID175738721
Molecular FormulaC23H47N2O4P
Molecular Weight446.61 g/mol
Exact Mass446.33
IUPAC Namebis(2-ethylhexyl) hydrogen phosphate;1-butylimidazole
SMILESCCCCC(CC)COP(=O)(O)OCC(CC)CCCC.CCCCn1ccnc1
InChIInChI=1S/C16H35O4P.C7H12N2/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-2-3-5-9-6-4-8-7-9/h15-16H,5-14H2,1-4H3,(H,17,18);4,6-7H,2-3,5H2,1H3
InChIKeyGVDPBAYYPUNTOA-UHFFFAOYSA-N
XLogP7.24
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 3-imidazol-1-ylpropanoate
CID 58526064
azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
aziridine;bis(2-ethylhexyl) hydrogen phosphate
CID 161127551
bis(2-ethylhexyl) hydrogen phosphate;pyridine-4-carbonitrile
CID 158927135
2-ethyl-N-(3-imidazol-1-ylpropyl)hexan-1-amine
CID 114004575
(5R)-1-imidazol-1-ylnonan-5-ol
CID 118889923
bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid
CID 174379477
CID 87184341
CID 87184341
CID 131883274
CID 131883274
[2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
CID 57171045
(5R)-10-imidazol-1-yldecan-5-ol
CID 118889895

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) hydrogen phosphate;1-butylimidazole?
The IUPAC name of bis(2-ethylhexyl) hydrogen phosphate;1-butylimidazole (CID 175738721) is bis(2-ethylhexyl) hydrogen phosphate;1-butylimidazole.
What is the SMILES notation for bis(2-ethylhexyl) hydrogen phosphate;1-butylimidazole?
The canonical SMILES for bis(2-ethylhexyl) hydrogen phosphate;1-butylimidazole is CCCCC(CC)COP(=O)(O)OCC(CC)CCCC.CCCCn1ccnc1.
What is the InChIKey of bis(2-ethylhexyl) hydrogen phosphate;1-butylimidazole?
The InChIKey is GVDPBAYYPUNTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O4P.C7H12N2/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-2-3-5-9-6-4-8-7-9/h15-16H,5-14H2,1-4H3,(H,17,18);4,6-7H,2-3,5H2,1H3.
What are the key properties of bis(2-ethylhexyl) hydrogen phosphate;1-butylimidazole?
bis(2-ethylhexyl) hydrogen phosphate;1-butylimidazole has a molecular weight of 446.61 g/mol, XLogP of 7.24, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) hydrogen phosphate;1-butylimidazole is sourced from PubChem (CID 175738721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).