1-[bis(1-hydroxyethyl)amino]ethanol;dioctyl hydrogen phosphate

C22H50NO7P — CID 173390695

IUPAC1-[bis(1-hydroxyethyl)amino]ethanol;dioctyl hydrogen phosphate
SMILESCC(O)N(C(C)O)C(C)O.CCCCCCCCOP(=O)(O)OCCCCCCCC
InChIInChI=1S/C16H35O4P.C6H15NO3/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;1-4(8)7(5(2)9)6(3)10/h3-16H2,1-2H3,(H,17,18);4-6,8-10H,1-3H3
InChIKeyYNZFLMSOJFCQTF-UHFFFAOYSA-N
MW471.62 g/mol
LogP5.14
Rot. Bonds19

About 1-[bis(1-hydroxyethyl)amino]ethanol;dioctyl hydrogen phosphate

1-[bis(1-hydroxyethyl)amino]ethanol;dioctyl hydrogen phosphate (PubChem CID 173390695) has the molecular formula C22H50NO7P and a molecular weight of 471.62 g/mol. Its IUPAC name is 1-[bis(1-hydroxyethyl)amino]ethanol;dioctyl hydrogen phosphate.

Molecular Properties

Compound Name1-[bis(1-hydroxyethyl)amino]ethanol;dioctyl hydrogen phosphate
PubChem CID173390695
Molecular FormulaC22H50NO7P
Molecular Weight471.62 g/mol
Exact Mass471.33
IUPAC Name1-[bis(1-hydroxyethyl)amino]ethanol;dioctyl hydrogen phosphate
SMILESCC(O)N(C(C)O)C(C)O.CCCCCCCCOP(=O)(O)OCCCCCCCC
InChIInChI=1S/C16H35O4P.C6H15NO3/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;1-4(8)7(5(2)9)6(3)10/h3-16H2,1-2H3,(H,17,18);4-6,8-10H,1-3H3
InChIKeyYNZFLMSOJFCQTF-UHFFFAOYSA-N
XLogP5.14
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
dioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+)
CID 174357558
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019
6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate
CID 153443822
didecyl hydrogen phosphate;dodecane-1,1-diamine
CID 173350501

Frequently Asked Questions

What is the IUPAC name of 1-[bis(1-hydroxyethyl)amino]ethanol;dioctyl hydrogen phosphate?
The IUPAC name of 1-[bis(1-hydroxyethyl)amino]ethanol;dioctyl hydrogen phosphate (CID 173390695) is 1-[bis(1-hydroxyethyl)amino]ethanol;dioctyl hydrogen phosphate.
What is the SMILES notation for 1-[bis(1-hydroxyethyl)amino]ethanol;dioctyl hydrogen phosphate?
The canonical SMILES for 1-[bis(1-hydroxyethyl)amino]ethanol;dioctyl hydrogen phosphate is CC(O)N(C(C)O)C(C)O.CCCCCCCCOP(=O)(O)OCCCCCCCC.
What is the InChIKey of 1-[bis(1-hydroxyethyl)amino]ethanol;dioctyl hydrogen phosphate?
The InChIKey is YNZFLMSOJFCQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O4P.C6H15NO3/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;1-4(8)7(5(2)9)6(3)10/h3-16H2,1-2H3,(H,17,18);4-6,8-10H,1-3H3.
What are the key properties of 1-[bis(1-hydroxyethyl)amino]ethanol;dioctyl hydrogen phosphate?
1-[bis(1-hydroxyethyl)amino]ethanol;dioctyl hydrogen phosphate has a molecular weight of 471.62 g/mol, XLogP of 5.14, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(1-hydroxyethyl)amino]ethanol;dioctyl hydrogen phosphate is sourced from PubChem (CID 173390695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).