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

C16H30N5O2+ — CID 164942776

IUPAC[3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium
SMILESCC[N+](CC)(CC)CCC(=O)OCCc1ncnc(N(C)C)n1
InChIInChI=1S/C16H30N5O2/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/q+1
InChIKeySWRPEHYGFFOLAQ-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.29
Rot. Bonds10

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

[3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium (PubChem CID 164942776) has the molecular formula C16H30N5O2+ and a molecular weight of 324.45 g/mol. Its IUPAC name is [3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium.

Molecular Properties

Compound Name[3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium
PubChem CID164942776
Molecular FormulaC16H30N5O2+
Molecular Weight324.45 g/mol
Exact Mass324.24
IUPAC Name[3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium
SMILESCC[N+](CC)(CC)CCC(=O)OCCc1ncnc(N(C)C)n1
InChIInChI=1S/C16H30N5O2/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/q+1
InChIKeySWRPEHYGFFOLAQ-UHFFFAOYSA-N
XLogP1.29
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.29
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?
The IUPAC name of [3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium (CID 164942776) is [3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium.
What is the SMILES notation for [3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium?
The canonical SMILES for [3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium is CC[N+](CC)(CC)CCC(=O)OCCc1ncnc(N(C)C)n1.
What is the InChIKey of [3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium?
The InChIKey is SWRPEHYGFFOLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N5O2/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/q+1.
What are the key properties of [3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium?
[3-[2-[4-(dimethylamino)-1,3,5-triazin-2-yl]ethoxy]-3-oxopropyl]-triethylazanium has a molecular weight of 324.45 g/mol, XLogP of 1.29, 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 is sourced from PubChem (CID 164942776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).