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

C14H21N5O4 — CID 135489116

IUPACN-[6-(2-methoxyethoxy)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCOCCOc1ccc2c(c1)[n+]([O-])c(NCCN(C)C)n[n+]2[O-]
InChIInChI=1S/C14H21N5O4/c1-17(2)7-6-15-14-16-19(21)12-5-4-11(23-9-8-22-3)10-13(12)18(14)20/h4-5,10H,6-9H2,1-3H3,(H,15,16)
InChIKeyRZBHVVAEOHCFDO-UHFFFAOYSA-N
MW323.35 g/mol
LogP-0.50
Rot. Bonds8

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

N-[6-(2-methoxyethoxy)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 135489116) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-[6-(2-methoxyethoxy)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[6-(2-methoxyethoxy)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID135489116
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC NameN-[6-(2-methoxyethoxy)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCOCCOc1ccc2c(c1)[n+]([O-])c(NCCN(C)C)n[n+]2[O-]
InChIInChI=1S/C14H21N5O4/c1-17(2)7-6-15-14-16-19(21)12-5-4-11(23-9-8-22-3)10-13(12)18(14)20/h4-5,10H,6-9H2,1-3H3,(H,15,16)
InChIKeyRZBHVVAEOHCFDO-UHFFFAOYSA-N
XLogP-0.50
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethoxy)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[6-(2-methoxyethoxy)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl]-N',N'-dimethylethane-1,2-diamine (CID 135489116) is N-[6-(2-methoxyethoxy)-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-(2-methoxyethoxy)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[6-(2-methoxyethoxy)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl]-N',N'-dimethylethane-1,2-diamine is COCCOc1ccc2c(c1)[n+]([O-])c(NCCN(C)C)n[n+]2[O-].
What is the InChIKey of N-[6-(2-methoxyethoxy)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is RZBHVVAEOHCFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-17(2)7-6-15-14-16-19(21)12-5-4-11(23-9-8-22-3)10-13(12)18(14)20/h4-5,10H,6-9H2,1-3H3,(H,15,16).
What are the key properties of N-[6-(2-methoxyethoxy)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl]-N',N'-dimethylethane-1,2-diamine?
N-[6-(2-methoxyethoxy)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 323.35 g/mol, XLogP of -0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-methoxyethoxy)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 135489116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).