1-(diethoxyphosphorylmethyl)azepan-1-ium

C11H25NO3P+ — CID 2251935

IUPAC1-(diethoxyphosphorylmethyl)azepan-1-ium
SMILESCCOP(=O)(C[NH+]1CCCCCC1)OCC
InChIInChI=1S/C11H24NO3P/c1-3-14-16(13,15-4-2)11-12-9-7-5-6-8-10-12/h3-11H2,1-2H3/p+1
InChIKeyOLCMCXRLBHOMAX-UHFFFAOYSA-O
MW250.30 g/mol
LogP1.67
Rot. Bonds6

About 1-(diethoxyphosphorylmethyl)azepan-1-ium

1-(diethoxyphosphorylmethyl)azepan-1-ium (PubChem CID 2251935) has the molecular formula C11H25NO3P+ and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)azepan-1-ium.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)azepan-1-ium
PubChem CID2251935
Molecular FormulaC11H25NO3P+
Molecular Weight250.30 g/mol
Exact Mass250.16
IUPAC Name1-(diethoxyphosphorylmethyl)azepan-1-ium
SMILESCCOP(=O)(C[NH+]1CCCCCC1)OCC
InChIInChI=1S/C11H24NO3P/c1-3-14-16(13,15-4-2)11-12-9-7-5-6-8-10-12/h3-11H2,1-2H3/p+1
InChIKeyOLCMCXRLBHOMAX-UHFFFAOYSA-O
XLogP1.67
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethyl)azepan-1-ium?
The IUPAC name of 1-(diethoxyphosphorylmethyl)azepan-1-ium (CID 2251935) is 1-(diethoxyphosphorylmethyl)azepan-1-ium.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)azepan-1-ium?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)azepan-1-ium is CCOP(=O)(C[NH+]1CCCCCC1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)azepan-1-ium?
The InChIKey is OLCMCXRLBHOMAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H24NO3P/c1-3-14-16(13,15-4-2)11-12-9-7-5-6-8-10-12/h3-11H2,1-2H3/p+1.
What are the key properties of 1-(diethoxyphosphorylmethyl)azepan-1-ium?
1-(diethoxyphosphorylmethyl)azepan-1-ium has a molecular weight of 250.30 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)azepan-1-ium is sourced from PubChem (CID 2251935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).