triethyl(11-prop-2-enoyloxyundecyl)azanium bromide

C20H40BrNO2 — CID 122437468

IUPACtriethyl(11-prop-2-enoyloxyundecyl)azanium bromide
SMILESC=CC(=O)OCCCCCCCCCCC[N+](CC)(CC)CC.[Br-]
InChIInChI=1S/C20H40NO2.BrH/c1-5-20(22)23-19-17-15-13-11-9-10-12-14-16-18-21(6-2,7-3)8-4;/h5H,1,6-19H2,2-4H3;1H/q+1;/p-1
InChIKeyKQQDIAHJHCIRBL-UHFFFAOYSA-M
MW406.45 g/mol
LogP2.11
Rot. Bonds16

About triethyl(11-prop-2-enoyloxyundecyl)azanium bromide

triethyl(11-prop-2-enoyloxyundecyl)azanium bromide (PubChem CID 122437468) has the molecular formula C20H40BrNO2 and a molecular weight of 406.45 g/mol. Its IUPAC name is triethyl(11-prop-2-enoyloxyundecyl)azanium bromide.

Molecular Properties

Compound Nametriethyl(11-prop-2-enoyloxyundecyl)azanium bromide
PubChem CID122437468
Molecular FormulaC20H40BrNO2
Molecular Weight406.45 g/mol
Exact Mass405.22
IUPAC Nametriethyl(11-prop-2-enoyloxyundecyl)azanium bromide
SMILESC=CC(=O)OCCCCCCCCCCC[N+](CC)(CC)CC.[Br-]
InChIInChI=1S/C20H40NO2.BrH/c1-5-20(22)23-19-17-15-13-11-9-10-12-14-16-18-21(6-2,7-3)8-4;/h5H,1,6-19H2,2-4H3;1H/q+1;/p-1
InChIKeyKQQDIAHJHCIRBL-UHFFFAOYSA-M
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl(11-prop-2-enoyloxyundecyl)azanium bromide?
The IUPAC name of triethyl(11-prop-2-enoyloxyundecyl)azanium bromide (CID 122437468) is triethyl(11-prop-2-enoyloxyundecyl)azanium bromide.
What is the SMILES notation for triethyl(11-prop-2-enoyloxyundecyl)azanium bromide?
The canonical SMILES for triethyl(11-prop-2-enoyloxyundecyl)azanium bromide is C=CC(=O)OCCCCCCCCCCC[N+](CC)(CC)CC.[Br-].
What is the InChIKey of triethyl(11-prop-2-enoyloxyundecyl)azanium bromide?
The InChIKey is KQQDIAHJHCIRBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H40NO2.BrH/c1-5-20(22)23-19-17-15-13-11-9-10-12-14-16-18-21(6-2,7-3)8-4;/h5H,1,6-19H2,2-4H3;1H/q+1;/p-1.
What are the key properties of triethyl(11-prop-2-enoyloxyundecyl)azanium bromide?
triethyl(11-prop-2-enoyloxyundecyl)azanium bromide has a molecular weight of 406.45 g/mol, XLogP of 2.11, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(11-prop-2-enoyloxyundecyl)azanium bromide is sourced from PubChem (CID 122437468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).