N-(1,4-dioxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine

C14H19N5O3 — CID 135899483

IUPACN-(1,4-dioxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1n[n+]([O-])c2c3c(ccc2[n+]1[O-])OCCC3
InChIInChI=1S/C14H19N5O3/c1-17(2)8-7-15-14-16-19(21)13-10-4-3-9-22-12(10)6-5-11(13)18(14)20/h5-6H,3-4,7-9H2,1-2H3,(H,15,16)
InChIKeyDSCWVSLJJPKDOU-UHFFFAOYSA-N
MW305.34 g/mol
LogP-0.20
Rot. Bonds4

About N-(1,4-dioxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine

N-(1,4-dioxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine (PubChem CID 135899483) has the molecular formula C14H19N5O3 and a molecular weight of 305.34 g/mol. Its IUPAC name is N-(1,4-dioxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,4-dioxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine
PubChem CID135899483
Molecular FormulaC14H19N5O3
Molecular Weight305.34 g/mol
Exact Mass305.15
IUPAC NameN-(1,4-dioxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1n[n+]([O-])c2c3c(ccc2[n+]1[O-])OCCC3
InChIInChI=1S/C14H19N5O3/c1-17(2)8-7-15-14-16-19(21)13-10-4-3-9-22-12(10)6-5-11(13)18(14)20/h5-6H,3-4,7-9H2,1-2H3,(H,15,16)
InChIKeyDSCWVSLJJPKDOU-UHFFFAOYSA-N
XLogP-0.20
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 5-0.20
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'}

Analyze N-(1,4-dioxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine with MolForge

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Related Compounds

N-(3-(2-(diethylamino)ethoxy)phenyl)-7-(2,6-dimethylphenyl)-5-methylbenzo[e][1,2,4]triazin-3-amine
CID 11712202
2,3,7,9,10,11-Hexahydro-N2,N2,N10,N10-tetramethyl-1H-pyrano[2,3-g]pyrimido[1,2-a]benzimidazole-2,10-dimethanamine
CID 135481189
N1-(6-Ethoxy-1,4-dioxido-1,2,4-benzotriazin-3-yl)-N2,N2-dimethyl-1,2-ethanediamine
CID 135502643
N1-(1,4-Dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazin-3-yl)-N2,N2-dimethyl-1,2-ethanediamine
CID 135899514
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
7-(2,6-dimethylphenyl)-5-methyl-N-(3-(2-morpholinoethoxy)phenyl)benzo[e][1,2,4]triazin-3-amine
CID 44425295
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

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-(1,4-dioxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine (CID 135899483) is N-(1,4-dioxido-9,10-dihydro-8H-pyrano[2,3-h][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-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-(1,4-dioxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1n[n+]([O-])c2c3c(ccc2[n+]1[O-])OCCC3.
What is the InChIKey of N-(1,4-dioxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
The InChIKey is DSCWVSLJJPKDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3/c1-17(2)8-7-15-14-16-19(21)13-10-4-3-9-22-12(10)6-5-11(13)18(14)20/h5-6H,3-4,7-9H2,1-2H3,(H,15,16).
What are the key properties of N-(1,4-dioxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
N-(1,4-dioxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine has a molecular weight of 305.34 g/mol, XLogP of -0.20, 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-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 135899483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).