2-dodecoxyprop-2-enyl(triethyl)azanium

C21H44NO+ — CID 58247123

IUPAC2-dodecoxyprop-2-enyl(triethyl)azanium
SMILESC=C(C[N+](CC)(CC)CC)OCCCCCCCCCCCC
InChIInChI=1S/C21H44NO/c1-6-10-11-12-13-14-15-16-17-18-19-23-21(5)20-22(7-2,8-3)9-4/h5-20H2,1-4H3/q+1
InChIKeySBHMDIMLOZGVCR-UHFFFAOYSA-N
MW326.59 g/mol
LogP6.31
Rot. Bonds17

About 2-dodecoxyprop-2-enyl(triethyl)azanium

2-dodecoxyprop-2-enyl(triethyl)azanium (PubChem CID 58247123) has the molecular formula C21H44NO+ and a molecular weight of 326.59 g/mol. Its IUPAC name is 2-dodecoxyprop-2-enyl(triethyl)azanium.

Molecular Properties

Compound Name2-dodecoxyprop-2-enyl(triethyl)azanium
PubChem CID58247123
Molecular FormulaC21H44NO+
Molecular Weight326.59 g/mol
Exact Mass326.34
IUPAC Name2-dodecoxyprop-2-enyl(triethyl)azanium
SMILESC=C(C[N+](CC)(CC)CC)OCCCCCCCCCCCC
InChIInChI=1S/C21H44NO/c1-6-10-11-12-13-14-15-16-17-18-19-23-21(5)20-22(7-2,8-3)9-4/h5-20H2,1-4H3/q+1
InChIKeySBHMDIMLOZGVCR-UHFFFAOYSA-N
XLogP6.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.59
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-dodecoxyprop-2-enyl(triethyl)azanium?
The IUPAC name of 2-dodecoxyprop-2-enyl(triethyl)azanium (CID 58247123) is 2-dodecoxyprop-2-enyl(triethyl)azanium.
What is the SMILES notation for 2-dodecoxyprop-2-enyl(triethyl)azanium?
The canonical SMILES for 2-dodecoxyprop-2-enyl(triethyl)azanium is C=C(C[N+](CC)(CC)CC)OCCCCCCCCCCCC.
What is the InChIKey of 2-dodecoxyprop-2-enyl(triethyl)azanium?
The InChIKey is SBHMDIMLOZGVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44NO/c1-6-10-11-12-13-14-15-16-17-18-19-23-21(5)20-22(7-2,8-3)9-4/h5-20H2,1-4H3/q+1.
What are the key properties of 2-dodecoxyprop-2-enyl(triethyl)azanium?
2-dodecoxyprop-2-enyl(triethyl)azanium has a molecular weight of 326.59 g/mol, XLogP of 6.31, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxyprop-2-enyl(triethyl)azanium is sourced from PubChem (CID 58247123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).