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

C13H19N5O2 — CID 135800184

IUPACN-(6-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCCc1ccc2c(c1)[n+]([O-])c(NCCN(C)C)n[n+]2[O-]
InChIInChI=1S/C13H19N5O2/c1-4-10-5-6-11-12(9-10)17(19)13(15-18(11)20)14-7-8-16(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,14,15)
InChIKeyLWSALICSCCKUIZ-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.04
Rot. Bonds5

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

N-(6-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine (PubChem CID 135800184) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is N-(6-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(6-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine
PubChem CID135800184
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC NameN-(6-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCCc1ccc2c(c1)[n+]([O-])c(NCCN(C)C)n[n+]2[O-]
InChIInChI=1S/C13H19N5O2/c1-4-10-5-6-11-12(9-10)17(19)13(15-18(11)20)14-7-8-16(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,14,15)
InChIKeyLWSALICSCCKUIZ-UHFFFAOYSA-N
XLogP0.04
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.04
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-(6-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-(6-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine (CID 135800184) is N-(6-ethyl-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-(6-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-(6-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine is CCc1ccc2c(c1)[n+]([O-])c(NCCN(C)C)n[n+]2[O-].
What is the InChIKey of N-(6-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
The InChIKey is LWSALICSCCKUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-4-10-5-6-11-12(9-10)17(19)13(15-18(11)20)14-7-8-16(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,14,15).
What are the key properties of N-(6-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
N-(6-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine has a molecular weight of 277.33 g/mol, XLogP of 0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 135800184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).