N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-diethylethane-1,2-diamine

C13H18ClN5O2 — CID 135800180

IUPACN-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1n[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]
InChIInChI=1S/C13H18ClN5O2/c1-3-17(4-2)8-7-15-13-16-19(21)11-6-5-10(14)9-12(11)18(13)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyHSUKTGIZESAWGH-UHFFFAOYSA-N
MW311.77 g/mol
LogP0.91
Rot. Bonds6

About N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-diethylethane-1,2-diamine

N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-diethylethane-1,2-diamine (PubChem CID 135800180) has the molecular formula C13H18ClN5O2 and a molecular weight of 311.77 g/mol. Its IUPAC name is N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-diethylethane-1,2-diamine
PubChem CID135800180
Molecular FormulaC13H18ClN5O2
Molecular Weight311.77 g/mol
Exact Mass311.11
IUPAC NameN-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1n[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]
InChIInChI=1S/C13H18ClN5O2/c1-3-17(4-2)8-7-15-13-16-19(21)11-6-5-10(14)9-12(11)18(13)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyHSUKTGIZESAWGH-UHFFFAOYSA-N
XLogP0.91
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 50.91
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-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-diethylethane-1,2-diamine 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-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-diethylethane-1,2-diamine (CID 135800180) is N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNc1n[n+]([O-])c2ccc(Cl)cc2[n+]1[O-].
What is the InChIKey of N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-diethylethane-1,2-diamine?
The InChIKey is HSUKTGIZESAWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O2/c1-3-17(4-2)8-7-15-13-16-19(21)11-6-5-10(14)9-12(11)18(13)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16).
What are the key properties of N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-diethylethane-1,2-diamine?
N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-diethylethane-1,2-diamine has a molecular weight of 311.77 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 135800180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).