N',N'-dimethyl-N-(1-oxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine

C14H19N5O2 — CID 25139886

IUPACN',N'-dimethyl-N-(1-oxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine
SMILESCN(C)CCNc1nc2ccc3c(c2[n+]([O-])n1)CCCO3
InChIInChI=1S/C14H19N5O2/c1-18(2)8-7-15-14-16-11-5-6-12-10(4-3-9-21-12)13(11)19(20)17-14/h5-6H,3-4,7-9H2,1-2H3,(H,15,16,17)
InChIKeyAQJXYJRNCYKLJV-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.56
Rot. Bonds4

About N',N'-dimethyl-N-(1-oxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine

N',N'-dimethyl-N-(1-oxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine (PubChem CID 25139886) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is N',N'-dimethyl-N-(1-oxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(1-oxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine
PubChem CID25139886
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC NameN',N'-dimethyl-N-(1-oxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine
SMILESCN(C)CCNc1nc2ccc3c(c2[n+]([O-])n1)CCCO3
InChIInChI=1S/C14H19N5O2/c1-18(2)8-7-15-14-16-11-5-6-12-10(4-3-9-21-12)13(11)19(20)17-14/h5-6H,3-4,7-9H2,1-2H3,(H,15,16,17)
InChIKeyAQJXYJRNCYKLJV-UHFFFAOYSA-N
XLogP0.56
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.56
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',N'-dimethyl-N-(1-oxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-(1-oxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine (CID 25139886) is N',N'-dimethyl-N-(1-oxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(1-oxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-(1-oxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine is CN(C)CCNc1nc2ccc3c(c2[n+]([O-])n1)CCCO3.
What is the InChIKey of N',N'-dimethyl-N-(1-oxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine?
The InChIKey is AQJXYJRNCYKLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-18(2)8-7-15-14-16-11-5-6-12-10(4-3-9-21-12)13(11)19(20)17-14/h5-6H,3-4,7-9H2,1-2H3,(H,15,16,17).
What are the key properties of N',N'-dimethyl-N-(1-oxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine?
N',N'-dimethyl-N-(1-oxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine has a molecular weight of 289.34 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(1-oxido-9,10-dihydro-8H-pyrano[2,3-h][1,2,4]benzotriazin-1-ium-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 25139886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).