N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

C16H23N5O2 — CID 135800179

IUPACN-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESCC1CCCC(C)N1CCNc1n[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C16H23N5O2/c1-12-6-5-7-13(2)19(12)11-10-17-16-18-21(23)15-9-4-3-8-14(15)20(16)22/h3-4,8-9,12-13H,5-7,10-11H2,1-2H3,(H,17,18)
InChIKeyLZBWORQSRVOFPG-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.18
Rot. Bonds4

About N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (PubChem CID 135800179) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.

Molecular Properties

Compound NameN-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
PubChem CID135800179
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC NameN-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESCC1CCCC(C)N1CCNc1n[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C16H23N5O2/c1-12-6-5-7-13(2)19(12)11-10-17-16-18-21(23)15-9-4-3-8-14(15)20(16)22/h3-4,8-9,12-13H,5-7,10-11H2,1-2H3,(H,17,18)
InChIKeyLZBWORQSRVOFPG-UHFFFAOYSA-N
XLogP1.18
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The IUPAC name of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (CID 135800179) is N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.
What is the SMILES notation for N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The canonical SMILES for N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is CC1CCCC(C)N1CCNc1n[n+]([O-])c2ccccc2[n+]1[O-].
What is the InChIKey of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The InChIKey is LZBWORQSRVOFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-12-6-5-7-13(2)19(12)11-10-17-16-18-21(23)15-9-4-3-8-14(15)20(16)22/h3-4,8-9,12-13H,5-7,10-11H2,1-2H3,(H,17,18).
What are the key properties of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine has a molecular weight of 317.39 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is sourced from PubChem (CID 135800179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).