N-(1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine

C13H17N5O3 — CID 135899514

IUPACN-(1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCO3
InChIInChI=1S/C13H17N5O3/c1-16(2)5-4-14-13-15-18(20)11-8-12-9(3-6-21-12)7-10(11)17(13)19/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyVTFFCWGAFUOBNI-UHFFFAOYSA-N
MW291.31 g/mol
LogP-0.59
Rot. Bonds4

About N-(1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine

N-(1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine (PubChem CID 135899514) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-(1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine
PubChem CID135899514
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC NameN-(1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCO3
InChIInChI=1S/C13H17N5O3/c1-16(2)5-4-14-13-15-18(20)11-8-12-9(3-6-21-12)7-10(11)17(13)19/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyVTFFCWGAFUOBNI-UHFFFAOYSA-N
XLogP-0.59
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.59
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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Related Compounds

N1-(6-Ethoxy-1,4-dioxido-1,2,4-benzotriazin-3-yl)-N2,N2-dimethyl-1,2-ethanediamine
CID 135502643
N1-(1,4-Dioxido-9,10-dihydro-8H-chromeno[6,5-e][1,2,4]triazin-3-yl)-N2,N2-dimethyl-1,2-ethanediamine
CID 135899483
7-methoxy-1,4-dioxido-N-(1-phenylethoxymethyl)-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136030698
7-methoxy-1,4-dioxido-N-(pentoxymethyl)-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136030772
7-methoxy-1,4-dioxido-N-(phenylmethoxymethyl)-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136169106
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
CID 135800236
N-(1,4-dioxido-8,9-dihydro-7H-pyrano[2,3-g]quinoxaline-1,4-diium-2-yl)-N',N'-dimethylethane-1,2-diamine
CID 136045829
N1-(6-methoxy-1,4-dioxido-1,2,4-benzotriazin-3-yl)-N2,N2-dimethyl-1,2-ethanediamine
CID 135454775
N1-[6-(2-methoxyethoxy)-1,4-dioxido-1,2,4-benzotriazin-3-yl]-N2,N2-dimethyl-1,2-ethanediamine
CID 135489116
N1-(1,4-Dioxido-7,8-dihydrofuro[2,3-g][1,2,4]benzotriazin-3-yl)-N2,N2-dimethyl-1,2-ethanediamine
CID 135899475
N1-(1,4-Dioxido-7,8-dihydrofuro[2,3-g][1,2,4]benzotriazin-3-yl)-N2,N2-diethyl-1,2-ethanediamine
CID 135899476
N-[3-(4-Morpholinyl)propyl]-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazin-3-amine 1,4-Dioxide
CID 135899515

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-(1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine (CID 135899514) is N-(1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-(1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-(1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCO3.
What is the InChIKey of N-(1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
The InChIKey is VTFFCWGAFUOBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-16(2)5-4-14-13-15-18(20)11-8-12-9(3-6-21-12)7-10(11)17(13)19/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of N-(1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
N-(1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine has a molecular weight of 291.31 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 135899514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).