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

C13H19N5O3 — CID 135502643

IUPACN-(6-ethoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCCOc1ccc2c(c1)[n+]([O-])c(NCCN(C)C)n[n+]2[O-]
InChIInChI=1S/C13H19N5O3/c1-4-21-10-5-6-11-12(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)
InChIKeyNDPORQXROJYPFA-UHFFFAOYSA-N
MW293.33 g/mol
LogP-0.13
Rot. Bonds6

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

N-(6-ethoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine (PubChem CID 135502643) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is N-(6-ethoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(6-ethoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine
PubChem CID135502643
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC NameN-(6-ethoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCCOc1ccc2c(c1)[n+]([O-])c(NCCN(C)C)n[n+]2[O-]
InChIInChI=1S/C13H19N5O3/c1-4-21-10-5-6-11-12(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)
InChIKeyNDPORQXROJYPFA-UHFFFAOYSA-N
XLogP-0.13
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-(6-ethoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine (CID 135502643) is N-(6-ethoxy-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-ethoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-(6-ethoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine is CCOc1ccc2c(c1)[n+]([O-])c(NCCN(C)C)n[n+]2[O-].
What is the InChIKey of N-(6-ethoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
The InChIKey is NDPORQXROJYPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-4-21-10-5-6-11-12(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-ethoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
N-(6-ethoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine has a molecular weight of 293.33 g/mol, XLogP of -0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 135502643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).