bis(2-ethoxy-1-hydroxyethyl)-prop-2-enylazanium;polane;chloride

C11H28ClNO4Po2 — CID 173005041

IUPACbis(2-ethoxy-1-hydroxyethyl)-prop-2-enylazanium;polane;chloride
SMILESC=CC[NH+](C(O)COCC)C(O)COCC.[Cl-].[PoH2].[PoH2]
InChIInChI=1S/C11H23NO4.ClH.2Po.4H/c1-4-7-12(10(13)8-15-5-2)11(14)9-16-6-3;;;;;;;/h4,10-11,13-14H,1,5-9H2,2-3H3;1H;;;;;;
InChIKeyPMPUFOCVFNDLNH-UHFFFAOYSA-N
MW691.80 g/mol
LogP-6.06
Rot. Bonds10

About bis(2-ethoxy-1-hydroxyethyl)-prop-2-enylazanium;polane;chloride

bis(2-ethoxy-1-hydroxyethyl)-prop-2-enylazanium;polane;chloride (PubChem CID 173005041) has the molecular formula C11H28ClNO4Po2 and a molecular weight of 691.80 g/mol. Its IUPAC name is bis(2-ethoxy-1-hydroxyethyl)-prop-2-enylazanium;polane;chloride.

Molecular Properties

Compound Namebis(2-ethoxy-1-hydroxyethyl)-prop-2-enylazanium;polane;chloride
PubChem CID173005041
Molecular FormulaC11H28ClNO4Po2
Molecular Weight691.80 g/mol
Exact Mass691.14
IUPAC Namebis(2-ethoxy-1-hydroxyethyl)-prop-2-enylazanium;polane;chloride
SMILESC=CC[NH+](C(O)COCC)C(O)COCC.[Cl-].[PoH2].[PoH2]
InChIInChI=1S/C11H23NO4.ClH.2Po.4H/c1-4-7-12(10(13)8-15-5-2)11(14)9-16-6-3;;;;;;;/h4,10-11,13-14H,1,5-9H2,2-3H3;1H;;;;;;
InChIKeyPMPUFOCVFNDLNH-UHFFFAOYSA-N
XLogP-6.06
TPSA63.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.80
LogP ≤ 5-6.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethoxy-1-hydroxyethyl)-prop-2-enylazanium;polane;chloride?
The IUPAC name of bis(2-ethoxy-1-hydroxyethyl)-prop-2-enylazanium;polane;chloride (CID 173005041) is bis(2-ethoxy-1-hydroxyethyl)-prop-2-enylazanium;polane;chloride.
What is the SMILES notation for bis(2-ethoxy-1-hydroxyethyl)-prop-2-enylazanium;polane;chloride?
The canonical SMILES for bis(2-ethoxy-1-hydroxyethyl)-prop-2-enylazanium;polane;chloride is C=CC[NH+](C(O)COCC)C(O)COCC.[Cl-].[PoH2].[PoH2].
What is the InChIKey of bis(2-ethoxy-1-hydroxyethyl)-prop-2-enylazanium;polane;chloride?
The InChIKey is PMPUFOCVFNDLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO4.ClH.2Po.4H/c1-4-7-12(10(13)8-15-5-2)11(14)9-16-6-3;;;;;;;/h4,10-11,13-14H,1,5-9H2,2-3H3;1H;;;;;;.
What are the key properties of bis(2-ethoxy-1-hydroxyethyl)-prop-2-enylazanium;polane;chloride?
bis(2-ethoxy-1-hydroxyethyl)-prop-2-enylazanium;polane;chloride has a molecular weight of 691.80 g/mol, XLogP of -6.06, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethoxy-1-hydroxyethyl)-prop-2-enylazanium;polane;chloride is sourced from PubChem (CID 173005041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).