1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid

C12H30NO6P — CID 88660637

IUPAC1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid
SMILESCCCCCCCCN(C(C)O)C(C)O.O=P(O)(O)O
InChIInChI=1S/C12H27NO2.H3O4P/c1-4-5-6-7-8-9-10-13(11(2)14)12(3)15;1-5(2,3)4/h11-12,14-15H,4-10H2,1-3H3;(H3,1,2,3,4)
InChIKeyLMVWIPIBYJDAAG-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.40
Rot. Bonds9

About 1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid

1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid (PubChem CID 88660637) has the molecular formula C12H30NO6P and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid.

Molecular Properties

Compound Name1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid
PubChem CID88660637
Molecular FormulaC12H30NO6P
Molecular Weight315.35 g/mol
Exact Mass315.18
IUPAC Name1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid
SMILESCCCCCCCCN(C(C)O)C(C)O.O=P(O)(O)O
InChIInChI=1S/C12H27NO2.H3O4P/c1-4-5-6-7-8-9-10-13(11(2)14)12(3)15;1-5(2,3)4/h11-12,14-15H,4-10H2,1-3H3;(H3,1,2,3,4)
InChIKeyLMVWIPIBYJDAAG-UHFFFAOYSA-N
XLogP1.40
TPSA121.46 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

1-[butyl(1-hydroxyethyl)amino]ethanol;carbonic acid
CID 173031520
1-[butyl(1-hydroxyethyl)amino]ethanol;formic acid
CID 87203656
dodecane;phosphoric acid
CID 88801558
N,N-dimethylheptadecan-1-amine;phosphoric acid;hydrobromide
CID 174790998
CID 87308187
CID 87308187
N,N-di(propan-2-yl)heptadecan-1-amine
CID 138744995
1-[2-hexadecoxyethyl(1-hydroxyethyl)amino]ethanol
CID 57295558
ethane;henicosane;phosphoric acid;hydrate
CID 173085892
methane;pentadecane;phosphoric acid;hydrate
CID 173085689
1-[12-aminododecyl(1-hydroxyethyl)amino]ethanol
CID 54281081
1-[5-aminopentyl(1-hydroxyethyl)amino]ethanol
CID 87634485
1-chloro-1-[(1-chloro-2-hydroxypropyl)-octadecylamino]propan-2-ol
CID 141483918

Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid?
The IUPAC name of 1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid (CID 88660637) is 1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid.
What is the SMILES notation for 1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid?
The canonical SMILES for 1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid is CCCCCCCCN(C(C)O)C(C)O.O=P(O)(O)O.
What is the InChIKey of 1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid?
The InChIKey is LMVWIPIBYJDAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2.H3O4P/c1-4-5-6-7-8-9-10-13(11(2)14)12(3)15;1-5(2,3)4/h11-12,14-15H,4-10H2,1-3H3;(H3,1,2,3,4).
What are the key properties of 1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid?
1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid has a molecular weight of 315.35 g/mol, XLogP of 1.40, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid is sourced from PubChem (CID 88660637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).