bis(2-hydroxyethyl)-prop-2-enyl-tetradecylazanium chloride

C21H44ClNO2 — CID 21149748

IUPACbis(2-hydroxyethyl)-prop-2-enyl-tetradecylazanium chloride
SMILESC=CC[N+](CCO)(CCO)CCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C21H44NO2.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-22(16-4-2,18-20-23)19-21-24;/h4,23-24H,2-3,5-21H2,1H3;1H/q+1;/p-1
InChIKeyNHJBVVXYVGXMRS-UHFFFAOYSA-M
MW378.04 g/mol
LogP1.68
Rot. Bonds19

About bis(2-hydroxyethyl)-prop-2-enyl-tetradecylazanium chloride

bis(2-hydroxyethyl)-prop-2-enyl-tetradecylazanium chloride (PubChem CID 21149748) has the molecular formula C21H44ClNO2 and a molecular weight of 378.04 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-prop-2-enyl-tetradecylazanium chloride.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-prop-2-enyl-tetradecylazanium chloride
PubChem CID21149748
Molecular FormulaC21H44ClNO2
Molecular Weight378.04 g/mol
Exact Mass377.31
IUPAC Namebis(2-hydroxyethyl)-prop-2-enyl-tetradecylazanium chloride
SMILESC=CC[N+](CCO)(CCO)CCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C21H44NO2.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-22(16-4-2,18-20-23)19-21-24;/h4,23-24H,2-3,5-21H2,1H3;1H/q+1;/p-1
InChIKeyNHJBVVXYVGXMRS-UHFFFAOYSA-M
XLogP1.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.04
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-hydroxyethyl)-octadecyl-prop-2-enylazanium chloride
CID 3086381
di(nonadecyl)-bis(prop-2-enyl)azanium chloride
CID 168918662
dibutyl-octadecyl-prop-2-enylazanium
CID 87194444
dibutyl-dodecyl-prop-2-enylazanium bromide
CID 22348531
bis(prop-2-enyl)-di(undecyl)azanium
CID 101038500
tridodecyl(2-hydroxyethyl)azanium chloride
CID 19925946
2-hydroxyethyl(trioctyl)azanium chloride
CID 19925949
decyl-tris(2-hydroxyethyl)azanium chloride
CID 14854094
dioctyl-bis(prop-2-enyl)azanium bromide
CID 19847234
pentyl-tris(prop-2-enyl)azanium
CID 87393488
tributyl(prop-2-enyl)azanium chloride
CID 3024222
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-prop-2-enyl-tetradecylazanium chloride?
The IUPAC name of bis(2-hydroxyethyl)-prop-2-enyl-tetradecylazanium chloride (CID 21149748) is bis(2-hydroxyethyl)-prop-2-enyl-tetradecylazanium chloride.
What is the SMILES notation for bis(2-hydroxyethyl)-prop-2-enyl-tetradecylazanium chloride?
The canonical SMILES for bis(2-hydroxyethyl)-prop-2-enyl-tetradecylazanium chloride is C=CC[N+](CCO)(CCO)CCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of bis(2-hydroxyethyl)-prop-2-enyl-tetradecylazanium chloride?
The InChIKey is NHJBVVXYVGXMRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H44NO2.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-22(16-4-2,18-20-23)19-21-24;/h4,23-24H,2-3,5-21H2,1H3;1H/q+1;/p-1.
What are the key properties of bis(2-hydroxyethyl)-prop-2-enyl-tetradecylazanium chloride?
bis(2-hydroxyethyl)-prop-2-enyl-tetradecylazanium chloride has a molecular weight of 378.04 g/mol, XLogP of 1.68, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-prop-2-enyl-tetradecylazanium chloride is sourced from PubChem (CID 21149748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).