N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine

C11H15N5O2 — CID 135800215

IUPACN-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1n[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C11H15N5O2/c1-14(2)8-7-12-11-13-16(18)10-6-4-3-5-9(10)15(11)17/h3-6H,7-8H2,1-2H3,(H,12,13)
InChIKeyYLDQWSAKCNBDJL-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.52
Rot. Bonds4

About N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine

N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine (PubChem CID 135800215) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine
PubChem CID135800215
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC NameN-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1n[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C11H15N5O2/c1-14(2)8-7-12-11-13-16(18)10-6-4-3-5-9(10)15(11)17/h3-6H,7-8H2,1-2H3,(H,12,13)
InChIKeyYLDQWSAKCNBDJL-UHFFFAOYSA-N
XLogP-0.52
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.52
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 N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine (CID 135800215) is N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1n[n+]([O-])c2ccccc2[n+]1[O-].
What is the InChIKey of N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
The InChIKey is YLDQWSAKCNBDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-14(2)8-7-12-11-13-16(18)10-6-4-3-5-9(10)15(11)17/h3-6H,7-8H2,1-2H3,(H,12,13).
What are the key properties of N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine has a molecular weight of 249.27 g/mol, XLogP of -0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 135800215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).