2-(3-diethoxyphosphorylpropyl)cinnolin-2-ium

C15H22N2O3P+ — CID 175163505

IUPAC2-(3-diethoxyphosphorylpropyl)cinnolin-2-ium
SMILESCCOP(=O)(CCC[n+]1ccc2ccccc2n1)OCC
InChIInChI=1S/C15H22N2O3P/c1-3-19-21(18,20-4-2)13-7-11-17-12-10-14-8-5-6-9-15(14)16-17/h5-6,8-10,12H,3-4,7,11,13H2,1-2H3/q+1
InChIKeyOROLCKFEKAMYGC-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.18
Rot. Bonds8

About 2-(3-diethoxyphosphorylpropyl)cinnolin-2-ium

2-(3-diethoxyphosphorylpropyl)cinnolin-2-ium (PubChem CID 175163505) has the molecular formula C15H22N2O3P+ and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-(3-diethoxyphosphorylpropyl)cinnolin-2-ium.

Molecular Properties

Compound Name2-(3-diethoxyphosphorylpropyl)cinnolin-2-ium
PubChem CID175163505
Molecular FormulaC15H22N2O3P+
Molecular Weight309.33 g/mol
Exact Mass309.14
IUPAC Name2-(3-diethoxyphosphorylpropyl)cinnolin-2-ium
SMILESCCOP(=O)(CCC[n+]1ccc2ccccc2n1)OCC
InChIInChI=1S/C15H22N2O3P/c1-3-19-21(18,20-4-2)13-7-11-17-12-10-14-8-5-6-9-15(14)16-17/h5-6,8-10,12H,3-4,7,11,13H2,1-2H3/q+1
InChIKeyOROLCKFEKAMYGC-UHFFFAOYSA-N
XLogP3.18
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cinnolin-2-ium-2-ylbutane-2-sulfonate
CID 151644958
cinnolin-2-ium-2-ylmethyl hydrogen sulfate
CID 149401801
[(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium
CID 162778783
3-diethoxyphosphorylpropyl(diphenyl)phosphane
CID 54349013
2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide
CID 156780707
2-diethoxyphosphorylethylbenzene
CID 3448525
2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione
CID 86653412
3-(diethoxyphosphorylmethyl)quinoline
CID 87383457
1-[ethoxy(octadecyl)phosphoryl]oxynaphthalene
CID 174802997
2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)cinnolin-2-ium
CID 162778773
2-(2-diethoxyphosphorylethyl)pyridine
CID 11128503
2-[1-(2-diethoxyphosphorylethyl)pyridazin-1-ium-4-yl]-1,3-oxazole
CID 139554989

Frequently Asked Questions

What is the IUPAC name of 2-(3-diethoxyphosphorylpropyl)cinnolin-2-ium?
The IUPAC name of 2-(3-diethoxyphosphorylpropyl)cinnolin-2-ium (CID 175163505) is 2-(3-diethoxyphosphorylpropyl)cinnolin-2-ium.
What is the SMILES notation for 2-(3-diethoxyphosphorylpropyl)cinnolin-2-ium?
The canonical SMILES for 2-(3-diethoxyphosphorylpropyl)cinnolin-2-ium is CCOP(=O)(CCC[n+]1ccc2ccccc2n1)OCC.
What is the InChIKey of 2-(3-diethoxyphosphorylpropyl)cinnolin-2-ium?
The InChIKey is OROLCKFEKAMYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3P/c1-3-19-21(18,20-4-2)13-7-11-17-12-10-14-8-5-6-9-15(14)16-17/h5-6,8-10,12H,3-4,7,11,13H2,1-2H3/q+1.
What are the key properties of 2-(3-diethoxyphosphorylpropyl)cinnolin-2-ium?
2-(3-diethoxyphosphorylpropyl)cinnolin-2-ium has a molecular weight of 309.33 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-diethoxyphosphorylpropyl)cinnolin-2-ium is sourced from PubChem (CID 175163505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).