3-(1-butyl-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-3-yl)-1-pyrrolidin-1-ylpropan-1-one

C20H30N5O+ — CID 8003421

IUPAC3-(1-butyl-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-3-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCCCCN1C[NH+](CCC(=O)N2CCCC2)Cn2c1nc1ccccc12
InChIInChI=1S/C20H29N5O/c1-2-3-11-24-15-22(14-10-19(26)23-12-6-7-13-23)16-25-18-9-5-4-8-17(18)21-20(24)25/h4-5,8-9H,2-3,6-7,10-16H2,1H3/p+1
InChIKeyWLFNZKFJZZVIDF-UHFFFAOYSA-O
MW356.49 g/mol
LogP1.47
Rot. Bonds6

About 3-(1-butyl-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-3-yl)-1-pyrrolidin-1-ylpropan-1-one

3-(1-butyl-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-3-yl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 8003421) has the molecular formula C20H30N5O+ and a molecular weight of 356.49 g/mol. Its IUPAC name is 3-(1-butyl-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-3-yl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(1-butyl-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-3-yl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID8003421
Molecular FormulaC20H30N5O+
Molecular Weight356.49 g/mol
Exact Mass356.24
IUPAC Name3-(1-butyl-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-3-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCCCCN1C[NH+](CCC(=O)N2CCCC2)Cn2c1nc1ccccc12
InChIInChI=1S/C20H29N5O/c1-2-3-11-24-15-22(14-10-19(26)23-12-6-7-13-23)16-25-18-9-5-4-8-17(18)21-20(24)25/h4-5,8-9H,2-3,6-7,10-16H2,1H3/p+1
InChIKeyWLFNZKFJZZVIDF-UHFFFAOYSA-O
XLogP1.47
TPSA45.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-butyl-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-3-yl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-(1-butyl-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-3-yl)-1-pyrrolidin-1-ylpropan-1-one (CID 8003421) is 3-(1-butyl-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-3-yl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(1-butyl-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-3-yl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-(1-butyl-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-3-yl)-1-pyrrolidin-1-ylpropan-1-one is CCCCN1C[NH+](CCC(=O)N2CCCC2)Cn2c1nc1ccccc12.
What is the InChIKey of 3-(1-butyl-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-3-yl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is WLFNZKFJZZVIDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H29N5O/c1-2-3-11-24-15-22(14-10-19(26)23-12-6-7-13-23)16-25-18-9-5-4-8-17(18)21-20(24)25/h4-5,8-9H,2-3,6-7,10-16H2,1H3/p+1.
What are the key properties of 3-(1-butyl-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-3-yl)-1-pyrrolidin-1-ylpropan-1-one?
3-(1-butyl-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-3-yl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 356.49 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyl-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-3-yl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 8003421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).