5-N,5-N-dimethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3,5-diamine

C9H11N5O2 — CID 135536117

IUPAC5-N,5-N-dimethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3,5-diamine
SMILESCN(C)c1cccc2c1[n+]([O-])c(N)n[n+]2[O-]
InChIInChI=1S/C9H11N5O2/c1-12(2)6-4-3-5-7-8(6)13(15)9(10)11-14(7)16/h3-5H,1-2H3,(H2,10,11)
InChIKeyFWYDFMDCCNLWRS-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.85
Rot. Bonds1

About 5-N,5-N-dimethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3,5-diamine

5-N,5-N-dimethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3,5-diamine (PubChem CID 135536117) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 5-N,5-N-dimethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3,5-diamine.

Molecular Properties

Compound Name5-N,5-N-dimethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3,5-diamine
PubChem CID135536117
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name5-N,5-N-dimethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3,5-diamine
SMILESCN(C)c1cccc2c1[n+]([O-])c(N)n[n+]2[O-]
InChIInChI=1S/C9H11N5O2/c1-12(2)6-4-3-5-7-8(6)13(15)9(10)11-14(7)16/h3-5H,1-2H3,(H2,10,11)
InChIKeyFWYDFMDCCNLWRS-UHFFFAOYSA-N
XLogP-0.85
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.85
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-N,5-N-dimethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3,5-diamine?
The IUPAC name of 5-N,5-N-dimethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3,5-diamine (CID 135536117) is 5-N,5-N-dimethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3,5-diamine.
What is the SMILES notation for 5-N,5-N-dimethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3,5-diamine?
The canonical SMILES for 5-N,5-N-dimethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3,5-diamine is CN(C)c1cccc2c1[n+]([O-])c(N)n[n+]2[O-].
What is the InChIKey of 5-N,5-N-dimethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3,5-diamine?
The InChIKey is FWYDFMDCCNLWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-12(2)6-4-3-5-7-8(6)13(15)9(10)11-14(7)16/h3-5H,1-2H3,(H2,10,11).
What are the key properties of 5-N,5-N-dimethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3,5-diamine?
5-N,5-N-dimethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3,5-diamine has a molecular weight of 221.22 g/mol, XLogP of -0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,5-N-dimethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3,5-diamine is sourced from PubChem (CID 135536117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).