5-butyl-1,1-bis(hydroxymethyl)-1,3,5-triazinan-1-ium-2-one

C9H20N3O3+ — CID 69402270

IUPAC5-butyl-1,1-bis(hydroxymethyl)-1,3,5-triazinan-1-ium-2-one
SMILESCCCCN1CNC(=O)[N+](CO)(CO)C1
InChIInChI=1S/C9H19N3O3/c1-2-3-4-11-5-10-9(15)12(6-11,7-13)8-14/h13-14H,2-8H2,1H3/p+1
InChIKeyOEBSBQRAGUJFJC-UHFFFAOYSA-O
MW218.28 g/mol
LogP-0.56
Rot. Bonds5

About 5-butyl-1,1-bis(hydroxymethyl)-1,3,5-triazinan-1-ium-2-one

5-butyl-1,1-bis(hydroxymethyl)-1,3,5-triazinan-1-ium-2-one (PubChem CID 69402270) has the molecular formula C9H20N3O3+ and a molecular weight of 218.28 g/mol. Its IUPAC name is 5-butyl-1,1-bis(hydroxymethyl)-1,3,5-triazinan-1-ium-2-one.

Molecular Properties

Compound Name5-butyl-1,1-bis(hydroxymethyl)-1,3,5-triazinan-1-ium-2-one
PubChem CID69402270
Molecular FormulaC9H20N3O3+
Molecular Weight218.28 g/mol
Exact Mass218.15
IUPAC Name5-butyl-1,1-bis(hydroxymethyl)-1,3,5-triazinan-1-ium-2-one
SMILESCCCCN1CNC(=O)[N+](CO)(CO)C1
InChIInChI=1S/C9H19N3O3/c1-2-3-4-11-5-10-9(15)12(6-11,7-13)8-14/h13-14H,2-8H2,1H3/p+1
InChIKeyOEBSBQRAGUJFJC-UHFFFAOYSA-O
XLogP-0.56
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-butyl-3-methyl-1,3-diazetidine
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1-butylaziridine;triethoxysilane
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1-octyl-5-oxopiperazine-2-carboxylic acid
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1,3-dibutylimidazolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1,1-bis(hydroxymethyl)-1,3,5-triazinan-1-ium-2-one?
The IUPAC name of 5-butyl-1,1-bis(hydroxymethyl)-1,3,5-triazinan-1-ium-2-one (CID 69402270) is 5-butyl-1,1-bis(hydroxymethyl)-1,3,5-triazinan-1-ium-2-one.
What is the SMILES notation for 5-butyl-1,1-bis(hydroxymethyl)-1,3,5-triazinan-1-ium-2-one?
The canonical SMILES for 5-butyl-1,1-bis(hydroxymethyl)-1,3,5-triazinan-1-ium-2-one is CCCCN1CNC(=O)[N+](CO)(CO)C1.
What is the InChIKey of 5-butyl-1,1-bis(hydroxymethyl)-1,3,5-triazinan-1-ium-2-one?
The InChIKey is OEBSBQRAGUJFJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19N3O3/c1-2-3-4-11-5-10-9(15)12(6-11,7-13)8-14/h13-14H,2-8H2,1H3/p+1.
What are the key properties of 5-butyl-1,1-bis(hydroxymethyl)-1,3,5-triazinan-1-ium-2-one?
5-butyl-1,1-bis(hydroxymethyl)-1,3,5-triazinan-1-ium-2-one has a molecular weight of 218.28 g/mol, XLogP of -0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1,1-bis(hydroxymethyl)-1,3,5-triazinan-1-ium-2-one is sourced from PubChem (CID 69402270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).