[2-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-2-oxoethyl]-triethylazanium bromide

C15H28BrN5O2 — CID 167690061

IUPAC[2-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-2-oxoethyl]-triethylazanium bromide
SMILESCC[N+](CC)(CC)CC(=O)OCCc1ncnc(N(C)C)n1.[Br-]
InChIInChI=1S/C15H28N5O2.BrH/c1-6-20(7-2,8-3)11-14(21)22-10-9-13-16-12-17-15(18-13)19(4)5;/h12H,6-11H2,1-5H3;1H/q+1;/p-1
InChIKeyFWKKUDSAVYWTHX-UHFFFAOYSA-M
MW390.33 g/mol
LogP-2.10
Rot. Bonds9

About [2-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-2-oxoethyl]-triethylazanium bromide

[2-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-2-oxoethyl]-triethylazanium bromide (PubChem CID 167690061) has the molecular formula C15H28BrN5O2 and a molecular weight of 390.33 g/mol. Its IUPAC name is [2-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-2-oxoethyl]-triethylazanium bromide.

Molecular Properties

Compound Name[2-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-2-oxoethyl]-triethylazanium bromide
PubChem CID167690061
Molecular FormulaC15H28BrN5O2
Molecular Weight390.33 g/mol
Exact Mass389.14
IUPAC Name[2-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-2-oxoethyl]-triethylazanium bromide
SMILESCC[N+](CC)(CC)CC(=O)OCCc1ncnc(N(C)C)n1.[Br-]
InChIInChI=1S/C15H28N5O2.BrH/c1-6-20(7-2,8-3)11-14(21)22-10-9-13-16-12-17-15(18-13)19(4)5;/h12H,6-11H2,1-5H3;1H/q+1;/p-1
InChIKeyFWKKUDSAVYWTHX-UHFFFAOYSA-M
XLogP-2.10
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 5-2.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-2-oxoethyl]-triethylazanium bromide?
The IUPAC name of [2-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-2-oxoethyl]-triethylazanium bromide (CID 167690061) is [2-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-2-oxoethyl]-triethylazanium bromide.
What is the SMILES notation for [2-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-2-oxoethyl]-triethylazanium bromide?
The canonical SMILES for [2-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-2-oxoethyl]-triethylazanium bromide is CC[N+](CC)(CC)CC(=O)OCCc1ncnc(N(C)C)n1.[Br-].
What is the InChIKey of [2-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-2-oxoethyl]-triethylazanium bromide?
The InChIKey is FWKKUDSAVYWTHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H28N5O2.BrH/c1-6-20(7-2,8-3)11-14(21)22-10-9-13-16-12-17-15(18-13)19(4)5;/h12H,6-11H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [2-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-2-oxoethyl]-triethylazanium bromide?
[2-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-2-oxoethyl]-triethylazanium bromide has a molecular weight of 390.33 g/mol, XLogP of -2.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-2-oxoethyl]-triethylazanium bromide is sourced from PubChem (CID 167690061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).