1-diethoxyphosphorylheptan-2-ylazanium chloride

C11H27ClNO3P — CID 134863072

IUPAC1-diethoxyphosphorylheptan-2-ylazanium chloride
SMILESCCCCCC([NH3+])CP(=O)(OCC)OCC.[Cl-]
InChIInChI=1S/C11H26NO3P.ClH/c1-4-7-8-9-11(12)10-16(13,14-5-2)15-6-3;/h11H,4-10,12H2,1-3H3;1H
InChIKeyIEBBAFWMDXISNU-UHFFFAOYSA-N
MW287.77 g/mol
LogP-0.55
Rot. Bonds10

About 1-diethoxyphosphorylheptan-2-ylazanium chloride

1-diethoxyphosphorylheptan-2-ylazanium chloride (PubChem CID 134863072) has the molecular formula C11H27ClNO3P and a molecular weight of 287.77 g/mol. Its IUPAC name is 1-diethoxyphosphorylheptan-2-ylazanium chloride.

Molecular Properties

Compound Name1-diethoxyphosphorylheptan-2-ylazanium chloride
PubChem CID134863072
Molecular FormulaC11H27ClNO3P
Molecular Weight287.77 g/mol
Exact Mass287.14
IUPAC Name1-diethoxyphosphorylheptan-2-ylazanium chloride
SMILESCCCCCC([NH3+])CP(=O)(OCC)OCC.[Cl-]
InChIInChI=1S/C11H26NO3P.ClH/c1-4-7-8-9-11(12)10-16(13,14-5-2)15-6-3;/h11H,4-10,12H2,1-3H3;1H
InChIKeyIEBBAFWMDXISNU-UHFFFAOYSA-N
XLogP-0.55
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-diethoxyphosphoryldodecan-2-ol
CID 10448817
(2R)-1-diethoxyphosphoryl-2-fluorohexane
CID 125470992
4-(diethoxyphosphorylmethyl)octane
CID 102507048
3-(diethoxyphosphorylmethyl)heptane
CID 13197361
heptatriacontan-19-ylazanium
CID 22345110
henicosan-11-ylazanium
CID 22645794
1-diethoxyphosphorylundecane
CID 57360026
1-diethoxyphosphoryldecane
CID 2773697
1,1-bis(diethoxyphosphoryl)tridecane
CID 172732742
decan-3-ylazanium chloride
CID 88625887
1-diethoxyphosphoryl-N,N-dimethyldodecan-3-amine
CID 87440286
[(3R)-nonan-3-yl]azanium
CID 140886283

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphorylheptan-2-ylazanium chloride?
The IUPAC name of 1-diethoxyphosphorylheptan-2-ylazanium chloride (CID 134863072) is 1-diethoxyphosphorylheptan-2-ylazanium chloride.
What is the SMILES notation for 1-diethoxyphosphorylheptan-2-ylazanium chloride?
The canonical SMILES for 1-diethoxyphosphorylheptan-2-ylazanium chloride is CCCCCC([NH3+])CP(=O)(OCC)OCC.[Cl-].
What is the InChIKey of 1-diethoxyphosphorylheptan-2-ylazanium chloride?
The InChIKey is IEBBAFWMDXISNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26NO3P.ClH/c1-4-7-8-9-11(12)10-16(13,14-5-2)15-6-3;/h11H,4-10,12H2,1-3H3;1H.
What are the key properties of 1-diethoxyphosphorylheptan-2-ylazanium chloride?
1-diethoxyphosphorylheptan-2-ylazanium chloride has a molecular weight of 287.77 g/mol, XLogP of -0.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylheptan-2-ylazanium chloride is sourced from PubChem (CID 134863072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).