1-(3-diethoxyphosphorylpropyl)-1-methylazepan-1-ium

C14H31NO3P+ — CID 142567081

IUPAC1-(3-diethoxyphosphorylpropyl)-1-methylazepan-1-ium
SMILESCCOP(=O)(CCC[N+]1(C)CCCCCC1)OCC
InChIInChI=1S/C14H31NO3P/c1-4-17-19(16,18-5-2)14-10-13-15(3)11-8-6-7-9-12-15/h4-14H2,1-3H3/q+1
InChIKeyZMRMJZKQWDLJEM-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.66
Rot. Bonds8

About 1-(3-diethoxyphosphorylpropyl)-1-methylazepan-1-ium

1-(3-diethoxyphosphorylpropyl)-1-methylazepan-1-ium (PubChem CID 142567081) has the molecular formula C14H31NO3P+ and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-(3-diethoxyphosphorylpropyl)-1-methylazepan-1-ium.

Molecular Properties

Compound Name1-(3-diethoxyphosphorylpropyl)-1-methylazepan-1-ium
PubChem CID142567081
Molecular FormulaC14H31NO3P+
Molecular Weight292.38 g/mol
Exact Mass292.20
IUPAC Name1-(3-diethoxyphosphorylpropyl)-1-methylazepan-1-ium
SMILESCCOP(=O)(CCC[N+]1(C)CCCCCC1)OCC
InChIInChI=1S/C14H31NO3P/c1-4-17-19(16,18-5-2)14-10-13-15(3)11-8-6-7-9-12-15/h4-14H2,1-3H3/q+1
InChIKeyZMRMJZKQWDLJEM-UHFFFAOYSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-diethoxyphosphorylpropyl)-1-methylazepan-1-ium?
The IUPAC name of 1-(3-diethoxyphosphorylpropyl)-1-methylazepan-1-ium (CID 142567081) is 1-(3-diethoxyphosphorylpropyl)-1-methylazepan-1-ium.
What is the SMILES notation for 1-(3-diethoxyphosphorylpropyl)-1-methylazepan-1-ium?
The canonical SMILES for 1-(3-diethoxyphosphorylpropyl)-1-methylazepan-1-ium is CCOP(=O)(CCC[N+]1(C)CCCCCC1)OCC.
What is the InChIKey of 1-(3-diethoxyphosphorylpropyl)-1-methylazepan-1-ium?
The InChIKey is ZMRMJZKQWDLJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO3P/c1-4-17-19(16,18-5-2)14-10-13-15(3)11-8-6-7-9-12-15/h4-14H2,1-3H3/q+1.
What are the key properties of 1-(3-diethoxyphosphorylpropyl)-1-methylazepan-1-ium?
1-(3-diethoxyphosphorylpropyl)-1-methylazepan-1-ium has a molecular weight of 292.38 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-diethoxyphosphorylpropyl)-1-methylazepan-1-ium is sourced from PubChem (CID 142567081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).