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

C17H25N5O3 — CID 135800236

IUPACN-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESCOc1ccc2c(c1)[n+]([O-])c(NCCN1C(C)CCCC1C)n[n+]2[O-]
InChIInChI=1S/C17H25N5O3/c1-12-5-4-6-13(2)20(12)10-9-18-17-19-22(24)15-8-7-14(25-3)11-16(15)21(17)23/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,18,19)
InChIKeyAXLDLFDNARVZKZ-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.18
Rot. Bonds5

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

N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (PubChem CID 135800236) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.

Molecular Properties

Compound NameN-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
PubChem CID135800236
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC NameN-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESCOc1ccc2c(c1)[n+]([O-])c(NCCN1C(C)CCCC1C)n[n+]2[O-]
InChIInChI=1S/C17H25N5O3/c1-12-5-4-6-13(2)20(12)10-9-18-17-19-22(24)15-8-7-14(25-3)11-16(15)21(17)23/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,18,19)
InChIKeyAXLDLFDNARVZKZ-UHFFFAOYSA-N
XLogP1.18
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The IUPAC name of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (CID 135800236) is N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-6-methoxy-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]-6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The canonical SMILES for N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is COc1ccc2c(c1)[n+]([O-])c(NCCN1C(C)CCCC1C)n[n+]2[O-].
What is the InChIKey of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The InChIKey is AXLDLFDNARVZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-12-5-4-6-13(2)20(12)10-9-18-17-19-22(24)15-8-7-14(25-3)11-16(15)21(17)23/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,18,19).
What are the key properties of N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine has a molecular weight of 347.42 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is sourced from PubChem (CID 135800236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).