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

C13H32ClNO4Po2 — CID 173094386

IUPACbis(2-ethoxy-1-hydroxyethyl)-ethyl-prop-2-enylazanium;polane;chloride
SMILESC=CC[N+](CC)(C(O)COCC)C(O)COCC.[Cl-].[PoH2].[PoH2]
InChIInChI=1S/C13H28NO4.ClH.2Po.4H/c1-5-9-14(6-2,12(15)10-17-7-3)13(16)11-18-8-4;;;;;;;/h5,12-13,15-16H,1,6-11H2,2-4H3;1H;;;;;;/q+1;;;;;;;/p-1
InChIKeyCFNMWRZGVPTRBU-UHFFFAOYSA-M
MW719.85 g/mol
LogP-4.11
Rot. Bonds11

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

bis(2-ethoxy-1-hydroxyethyl)-ethyl-prop-2-enylazanium;polane;chloride (PubChem CID 173094386) has the molecular formula C13H32ClNO4Po2 and a molecular weight of 719.85 g/mol. Its IUPAC name is bis(2-ethoxy-1-hydroxyethyl)-ethyl-prop-2-enylazanium;polane;chloride.

Molecular Properties

Compound Namebis(2-ethoxy-1-hydroxyethyl)-ethyl-prop-2-enylazanium;polane;chloride
PubChem CID173094386
Molecular FormulaC13H32ClNO4Po2
Molecular Weight719.85 g/mol
Exact Mass719.17
IUPAC Namebis(2-ethoxy-1-hydroxyethyl)-ethyl-prop-2-enylazanium;polane;chloride
SMILESC=CC[N+](CC)(C(O)COCC)C(O)COCC.[Cl-].[PoH2].[PoH2]
InChIInChI=1S/C13H28NO4.ClH.2Po.4H/c1-5-9-14(6-2,12(15)10-17-7-3)13(16)11-18-8-4;;;;;;;/h5,12-13,15-16H,1,6-11H2,2-4H3;1H;;;;;;/q+1;;;;;;;/p-1
InChIKeyCFNMWRZGVPTRBU-UHFFFAOYSA-M
XLogP-4.11
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.85
LogP ≤ 5-4.11
H-Bond Donors ≤ 52
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-ethoxy-3-prop-2-enoxypropan-2-ol
CID 10953806
1-ethoxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol
CID 172513845
bis(ethoxymethyl)-bis(prop-2-enyl)azanium chloride
CID 21284600
diethyl-(1-hydroxyethyl)-prop-2-enylazanium chloride
CID 175037929
4-ethoxy-3-(ethoxymethyl)but-1-ene
CID 23573612
1-hydroxypropyl-methyl-bis(prop-2-enyl)azanium
CID 174856591
4-ethoxy-3-(1-ethoxybut-3-en-2-ylsulfanyl)but-1-ene
CID 87899820
2-ethoxy-1-(2-ethoxy-1-hydroxyethoxy)ethanol
CID 87485904
1-hydroxyethyl-dimethyl-prop-2-enylazanium chloride
CID 21429944
2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium chloride
CID 87816796
dimethyl-bis(prop-2-enyl)azanium;polane;chloride
CID 173045035
3-chloro-1-ethoxybut-3-en-2-ol
CID 130124858

Frequently Asked Questions

What is the IUPAC name of bis(2-ethoxy-1-hydroxyethyl)-ethyl-prop-2-enylazanium;polane;chloride?
The IUPAC name of bis(2-ethoxy-1-hydroxyethyl)-ethyl-prop-2-enylazanium;polane;chloride (CID 173094386) is bis(2-ethoxy-1-hydroxyethyl)-ethyl-prop-2-enylazanium;polane;chloride.
What is the SMILES notation for bis(2-ethoxy-1-hydroxyethyl)-ethyl-prop-2-enylazanium;polane;chloride?
The canonical SMILES for bis(2-ethoxy-1-hydroxyethyl)-ethyl-prop-2-enylazanium;polane;chloride is C=CC[N+](CC)(C(O)COCC)C(O)COCC.[Cl-].[PoH2].[PoH2].
What is the InChIKey of bis(2-ethoxy-1-hydroxyethyl)-ethyl-prop-2-enylazanium;polane;chloride?
The InChIKey is CFNMWRZGVPTRBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H28NO4.ClH.2Po.4H/c1-5-9-14(6-2,12(15)10-17-7-3)13(16)11-18-8-4;;;;;;;/h5,12-13,15-16H,1,6-11H2,2-4H3;1H;;;;;;/q+1;;;;;;;/p-1.
What are the key properties of bis(2-ethoxy-1-hydroxyethyl)-ethyl-prop-2-enylazanium;polane;chloride?
bis(2-ethoxy-1-hydroxyethyl)-ethyl-prop-2-enylazanium;polane;chloride has a molecular weight of 719.85 g/mol, XLogP of -4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethoxy-1-hydroxyethyl)-ethyl-prop-2-enylazanium;polane;chloride is sourced from PubChem (CID 173094386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).