1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole

C17H24N5O+ — CID 4252043

IUPAC1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole
SMILESc1ccc2c(c1)nnn2OC(N1CCCCC1)=[N+]1CCCCC1
InChIInChI=1S/C17H24N5O/c1-5-11-20(12-6-1)17(21-13-7-2-8-14-21)23-22-16-10-4-3-9-15(16)18-19-22/h3-4,9-10H,1-2,5-8,11-14H2/q+1
InChIKeyDPXIXKZNWRNWIO-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.90
Rot. Bonds1

About 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole

1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole (PubChem CID 4252043) has the molecular formula C17H24N5O+ and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole.

Molecular Properties

Compound Name1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole
PubChem CID4252043
Molecular FormulaC17H24N5O+
Molecular Weight314.41 g/mol
Exact Mass314.20
IUPAC Name1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole
SMILESc1ccc2c(c1)nnn2OC(N1CCCCC1)=[N+]1CCCCC1
InChIInChI=1S/C17H24N5O/c1-5-11-20(12-6-1)17(21-13-7-2-8-14-21)23-22-16-10-4-3-9-15(16)18-19-22/h3-4,9-10H,1-2,5-8,11-14H2/q+1
InChIKeyDPXIXKZNWRNWIO-UHFFFAOYSA-N
XLogP1.90
TPSA46.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole?
The IUPAC name of 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole (CID 4252043) is 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole.
What is the SMILES notation for 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole?
The canonical SMILES for 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole is c1ccc2c(c1)nnn2OC(N1CCCCC1)=[N+]1CCCCC1.
What is the InChIKey of 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole?
The InChIKey is DPXIXKZNWRNWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N5O/c1-5-11-20(12-6-1)17(21-13-7-2-8-14-21)23-22-16-10-4-3-9-15(16)18-19-22/h3-4,9-10H,1-2,5-8,11-14H2/q+1.
What are the key properties of 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole?
1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole has a molecular weight of 314.41 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole is sourced from PubChem (CID 4252043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).