trihydroxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphanium

C10H13N2O4P+2 — CID 175160682

IUPACtrihydroxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphanium
SMILESOCC[n+]1cc([P+](O)(O)O)c2ccccc2n1
InChIInChI=1S/C10H13N2O4P/c13-6-5-12-7-10(17(14,15)16)8-3-1-2-4-9(8)11-12/h1-4,7,13-16H,5-6H2/q+2
InChIKeyDBWFCCWFGUTRPJ-UHFFFAOYSA-N
MW256.20 g/mol
LogP-1.12
Rot. Bonds3

About trihydroxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphanium

trihydroxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphanium (PubChem CID 175160682) has the molecular formula C10H13N2O4P+2 and a molecular weight of 256.20 g/mol. Its IUPAC name is trihydroxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphanium.

Molecular Properties

Compound Nametrihydroxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphanium
PubChem CID175160682
Molecular FormulaC10H13N2O4P+2
Molecular Weight256.20 g/mol
Exact Mass256.06
IUPAC Nametrihydroxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphanium
SMILESOCC[n+]1cc([P+](O)(O)O)c2ccccc2n1
InChIInChI=1S/C10H13N2O4P/c13-6-5-12-7-10(17(14,15)16)8-3-1-2-4-9(8)11-12/h1-4,7,13-16H,5-6H2/q+2
InChIKeyDBWFCCWFGUTRPJ-UHFFFAOYSA-N
XLogP-1.12
TPSA97.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

2-(4-methylcinnolin-2-ium-2-yl)ethanol bromide
CID 163634905
2-(carboxymethyl)cinnolin-2-ium-4-carboxylic acid
CID 154679294
trihydroxy(naphthalen-1-yl)phosphanium
CID 57315361
2-butyl-N-methylsulfonylcinnolin-2-ium-4-carboximidate
CID 165107853
4-cinnolin-2-ium-2-ylbutane-2-sulfonate
CID 151644958
2,1-benzothiazol-3-ylmethanol
CID 83678766
[(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium
CID 162778783
cinnolin-2-ium-2-ylmethyl hydrogen sulfate
CID 149401801
1-(2H-indazol-3-yl)ethanol
CID 119095207
2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide
CID 156780707
(3,4-difluoroquinolin-2-yl)methanol
CID 123381808
2-[(1S)-1,3-dihydroxypropyl]-3H-quinazolin-4-one
CID 135404229

Frequently Asked Questions

What is the IUPAC name of trihydroxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphanium?
The IUPAC name of trihydroxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphanium (CID 175160682) is trihydroxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphanium.
What is the SMILES notation for trihydroxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphanium?
The canonical SMILES for trihydroxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphanium is OCC[n+]1cc([P+](O)(O)O)c2ccccc2n1.
What is the InChIKey of trihydroxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphanium?
The InChIKey is DBWFCCWFGUTRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2O4P/c13-6-5-12-7-10(17(14,15)16)8-3-1-2-4-9(8)11-12/h1-4,7,13-16H,5-6H2/q+2.
What are the key properties of trihydroxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphanium?
trihydroxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphanium has a molecular weight of 256.20 g/mol, XLogP of -1.12, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trihydroxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphanium is sourced from PubChem (CID 175160682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).