N',N'-diethyl-N-(7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine;hydrochloride

C13H19ClN6O4 — CID 135488943

IUPACN',N'-diethyl-N-(7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine;hydrochloride
SMILESCCN(CC)CCNc1n[n+]([O-])c2cc([N+](=O)[O-])ccc2[n+]1[O-].Cl
InChIInChI=1S/C13H18N6O4.ClH/c1-3-16(4-2)8-7-14-13-15-18(21)12-9-10(19(22)23)5-6-11(12)17(13)20;/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15);1H
InChIKeyXESIUBQYNOEKJA-UHFFFAOYSA-N
MW358.79 g/mol
LogP0.59
Rot. Bonds7

About N',N'-diethyl-N-(7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine;hydrochloride

N',N'-diethyl-N-(7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine;hydrochloride (PubChem CID 135488943) has the molecular formula C13H19ClN6O4 and a molecular weight of 358.79 g/mol. Its IUPAC name is N',N'-diethyl-N-(7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN',N'-diethyl-N-(7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine;hydrochloride
PubChem CID135488943
Molecular FormulaC13H19ClN6O4
Molecular Weight358.79 g/mol
Exact Mass358.12
IUPAC NameN',N'-diethyl-N-(7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine;hydrochloride
SMILESCCN(CC)CCNc1n[n+]([O-])c2cc([N+](=O)[O-])ccc2[n+]1[O-].Cl
InChIInChI=1S/C13H18N6O4.ClH/c1-3-16(4-2)8-7-14-13-15-18(21)12-9-10(19(22)23)5-6-11(12)17(13)20;/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15);1H
InChIKeyXESIUBQYNOEKJA-UHFFFAOYSA-N
XLogP0.59
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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',N'-diethyl-N-(7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine;hydrochloride?
The IUPAC name of N',N'-diethyl-N-(7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine;hydrochloride (CID 135488943) is N',N'-diethyl-N-(7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N',N'-diethyl-N-(7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N',N'-diethyl-N-(7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine;hydrochloride is CCN(CC)CCNc1n[n+]([O-])c2cc([N+](=O)[O-])ccc2[n+]1[O-].Cl.
What is the InChIKey of N',N'-diethyl-N-(7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine;hydrochloride?
The InChIKey is XESIUBQYNOEKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O4.ClH/c1-3-16(4-2)8-7-14-13-15-18(21)12-9-10(19(22)23)5-6-11(12)17(13)20;/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15);1H.
What are the key properties of N',N'-diethyl-N-(7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine;hydrochloride?
N',N'-diethyl-N-(7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine;hydrochloride has a molecular weight of 358.79 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 135488943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).