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

C13H18N6O4 — CID 135426847

IUPACN',N'-diethyl-N-(7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine
SMILESCCN(CC)CCNc1n[n+]([O-])c2cc([N+](=O)[O-])ccc2[n+]1[O-]
InChIInChI=1S/C13H18N6O4/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)
InChIKeyNYEUAKOHUDTNHD-UHFFFAOYSA-N
MW322.33 g/mol
LogP0.16
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

N',N'-diethyl-N-(7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine (PubChem CID 135426847) has the molecular formula C13H18N6O4 and a molecular weight of 322.33 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.

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
PubChem CID135426847
Molecular FormulaC13H18N6O4
Molecular Weight322.33 g/mol
Exact Mass322.14
IUPAC NameN',N'-diethyl-N-(7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine
SMILESCCN(CC)CCNc1n[n+]([O-])c2cc([N+](=O)[O-])ccc2[n+]1[O-]
InChIInChI=1S/C13H18N6O4/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)
InChIKeyNYEUAKOHUDTNHD-UHFFFAOYSA-N
XLogP0.16
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 50.16
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?
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 (CID 135426847) is N',N'-diethyl-N-(7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine.
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?
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 is CCN(CC)CCNc1n[n+]([O-])c2cc([N+](=O)[O-])ccc2[n+]1[O-].
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?
The InChIKey is NYEUAKOHUDTNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O4/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).
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?
N',N'-diethyl-N-(7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine has a molecular weight of 322.33 g/mol, XLogP of 0.16, 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 is sourced from PubChem (CID 135426847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).