3-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]-1,2,3-benzotriazin-4-one

C18H24N5O2+ — CID 11340745

IUPAC3-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1OC(N1CCCCC1)=[N+]1CCCCC1
InChIInChI=1S/C18H24N5O2/c24-17-15-9-3-4-10-16(15)19-20-23(17)25-18(21-11-5-1-6-12-21)22-13-7-2-8-14-22/h3-4,9-10H,1-2,5-8,11-14H2/q+1
InChIKeyWTOVNNIGQNQNKQ-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.26
Rot. Bonds1

About 3-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]-1,2,3-benzotriazin-4-one

3-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]-1,2,3-benzotriazin-4-one (PubChem CID 11340745) has the molecular formula C18H24N5O2+ and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]-1,2,3-benzotriazin-4-one
PubChem CID11340745
Molecular FormulaC18H24N5O2+
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name3-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1OC(N1CCCCC1)=[N+]1CCCCC1
InChIInChI=1S/C18H24N5O2/c24-17-15-9-3-4-10-16(15)19-20-23(17)25-18(21-11-5-1-6-12-21)22-13-7-2-8-14-22/h3-4,9-10H,1-2,5-8,11-14H2/q+1
InChIKeyWTOVNNIGQNQNKQ-UHFFFAOYSA-N
XLogP1.26
TPSA63.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[pyrrolidin-1-ium-1-ylidene(pyrrolidin-1-yl)methoxy]pyrido[3,2-d]pyrimidin-4-one
CID 11255467
(4-oxo-1,2,3-benzotriazin-3-yl) dihydrogen phosphate
CID 118622741
3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one
CID 7618889
3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4911322
3-(piperidin-1-ylmethyl)-1,2,3-benzotriazin-4-one
CID 694457
3-[3-oxo-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one
CID 46531598
3-propan-2-yloxy-1,2,3-benzotriazin-4-one
CID 58235374
3-hydroxy-1,2,3-benzotriazin-4-one;(4-oxo-1,2,3-benzotriazin-3-yl) 2,2,2-trifluoroacetate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 158136073
3-[bis(dimethylamino)methoxy]-1,2,3-benzotriazin-4-one
CID 66790593
3-bromo-1,2,3-benzotriazin-4-one
CID 141391394
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 24516091
3-benzyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1071926

Frequently Asked Questions

What is the IUPAC name of 3-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]-1,2,3-benzotriazin-4-one (CID 11340745) is 3-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1OC(N1CCCCC1)=[N+]1CCCCC1.
What is the InChIKey of 3-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]-1,2,3-benzotriazin-4-one?
The InChIKey is WTOVNNIGQNQNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N5O2/c24-17-15-9-3-4-10-16(15)19-20-23(17)25-18(21-11-5-1-6-12-21)22-13-7-2-8-14-22/h3-4,9-10H,1-2,5-8,11-14H2/q+1.
What are the key properties of 3-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]-1,2,3-benzotriazin-4-one?
3-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]-1,2,3-benzotriazin-4-one has a molecular weight of 342.42 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 11340745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).