3-(2-diethoxyphosphorylethyl)-2,3,5-trimethyl-1-propylindol-1-ium

C20H33NO3P+ — CID 91805501

IUPAC3-(2-diethoxyphosphorylethyl)-2,3,5-trimethyl-1-propylindol-1-ium
SMILESCCC[N+]1=C(C)C(C)(CCP(=O)(OCC)OCC)c2cc(C)ccc21
InChIInChI=1S/C20H33NO3P/c1-7-13-21-17(5)20(6,18-15-16(4)10-11-19(18)21)12-14-25(22,23-8-2)24-9-3/h10-11,15H,7-9,12-14H2,1-6H3/q+1
InChIKeyJJWDIBCJFFGZLN-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.44
Rot. Bonds9

About 3-(2-diethoxyphosphorylethyl)-2,3,5-trimethyl-1-propylindol-1-ium

3-(2-diethoxyphosphorylethyl)-2,3,5-trimethyl-1-propylindol-1-ium (PubChem CID 91805501) has the molecular formula C20H33NO3P+ and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-(2-diethoxyphosphorylethyl)-2,3,5-trimethyl-1-propylindol-1-ium.

Molecular Properties

Compound Name3-(2-diethoxyphosphorylethyl)-2,3,5-trimethyl-1-propylindol-1-ium
PubChem CID91805501
Molecular FormulaC20H33NO3P+
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Name3-(2-diethoxyphosphorylethyl)-2,3,5-trimethyl-1-propylindol-1-ium
SMILESCCC[N+]1=C(C)C(C)(CCP(=O)(OCC)OCC)c2cc(C)ccc21
InChIInChI=1S/C20H33NO3P/c1-7-13-21-17(5)20(6,18-15-16(4)10-11-19(18)21)12-14-25(22,23-8-2)24-9-3/h10-11,15H,7-9,12-14H2,1-6H3/q+1
InChIKeyJJWDIBCJFFGZLN-UHFFFAOYSA-N
XLogP5.44
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-diethoxyphosphorylethyl)-2,3,5-trimethyl-1-propylindol-1-ium?
The IUPAC name of 3-(2-diethoxyphosphorylethyl)-2,3,5-trimethyl-1-propylindol-1-ium (CID 91805501) is 3-(2-diethoxyphosphorylethyl)-2,3,5-trimethyl-1-propylindol-1-ium.
What is the SMILES notation for 3-(2-diethoxyphosphorylethyl)-2,3,5-trimethyl-1-propylindol-1-ium?
The canonical SMILES for 3-(2-diethoxyphosphorylethyl)-2,3,5-trimethyl-1-propylindol-1-ium is CCC[N+]1=C(C)C(C)(CCP(=O)(OCC)OCC)c2cc(C)ccc21.
What is the InChIKey of 3-(2-diethoxyphosphorylethyl)-2,3,5-trimethyl-1-propylindol-1-ium?
The InChIKey is JJWDIBCJFFGZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3P/c1-7-13-21-17(5)20(6,18-15-16(4)10-11-19(18)21)12-14-25(22,23-8-2)24-9-3/h10-11,15H,7-9,12-14H2,1-6H3/q+1.
What are the key properties of 3-(2-diethoxyphosphorylethyl)-2,3,5-trimethyl-1-propylindol-1-ium?
3-(2-diethoxyphosphorylethyl)-2,3,5-trimethyl-1-propylindol-1-ium has a molecular weight of 366.46 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-diethoxyphosphorylethyl)-2,3,5-trimethyl-1-propylindol-1-ium is sourced from PubChem (CID 91805501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).