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

C16H30BrN5O2 — CID 167667757

IUPAC[3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium bromide
SMILESCC[N+](CC)(CC)CCC(=O)OCCc1ncnc(N(C)C)n1.[Br-]
InChIInChI=1S/C16H30N5O2.BrH/c1-6-21(7-2,8-3)11-9-15(22)23-12-10-14-17-13-18-16(19-14)20(4)5;/h13H,6-12H2,1-5H3;1H/q+1;/p-1
InChIKeyTWBIOESWJXJCLQ-UHFFFAOYSA-M
MW404.35 g/mol
LogP-1.71
Rot. Bonds10

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

[3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium bromide (PubChem CID 167667757) has the molecular formula C16H30BrN5O2 and a molecular weight of 404.35 g/mol. Its IUPAC name is [3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium bromide.

Molecular Properties

Compound Name[3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium bromide
PubChem CID167667757
Molecular FormulaC16H30BrN5O2
Molecular Weight404.35 g/mol
Exact Mass403.16
IUPAC Name[3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium bromide
SMILESCC[N+](CC)(CC)CCC(=O)OCCc1ncnc(N(C)C)n1.[Br-]
InChIInChI=1S/C16H30N5O2.BrH/c1-6-21(7-2,8-3)11-9-15(22)23-12-10-14-17-13-18-16(19-14)20(4)5;/h13H,6-12H2,1-5H3;1H/q+1;/p-1
InChIKeyTWBIOESWJXJCLQ-UHFFFAOYSA-M
XLogP-1.71
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 5-1.71
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 [3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium bromide?
The IUPAC name of [3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium bromide (CID 167667757) is [3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium bromide.
What is the SMILES notation for [3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium bromide?
The canonical SMILES for [3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium bromide is CC[N+](CC)(CC)CCC(=O)OCCc1ncnc(N(C)C)n1.[Br-].
What is the InChIKey of [3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium bromide?
The InChIKey is TWBIOESWJXJCLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H30N5O2.BrH/c1-6-21(7-2,8-3)11-9-15(22)23-12-10-14-17-13-18-16(19-14)20(4)5;/h13H,6-12H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium bromide?
[3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium bromide has a molecular weight of 404.35 g/mol, XLogP of -1.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium bromide is sourced from PubChem (CID 167667757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).