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

C12H17N5O3 — CID 135454775

IUPACN-(6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCOc1ccc2c(c1)[n+]([O-])c(NCCN(C)C)n[n+]2[O-]
InChIInChI=1S/C12H17N5O3/c1-15(2)7-6-13-12-14-17(19)10-5-4-9(20-3)8-11(10)16(12)18/h4-5,8H,6-7H2,1-3H3,(H,13,14)
InChIKeyDYRBASIUDIATRM-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.52
Rot. Bonds5

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

N-(6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine (PubChem CID 135454775) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-(6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine
PubChem CID135454775
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC NameN-(6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCOc1ccc2c(c1)[n+]([O-])c(NCCN(C)C)n[n+]2[O-]
InChIInChI=1S/C12H17N5O3/c1-15(2)7-6-13-12-14-17(19)10-5-4-9(20-3)8-11(10)16(12)18/h4-5,8H,6-7H2,1-3H3,(H,13,14)
InChIKeyDYRBASIUDIATRM-UHFFFAOYSA-N
XLogP-0.52
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.52
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-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-(6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine (CID 135454775) is N-(6-methoxy-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-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-(6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine is COc1ccc2c(c1)[n+]([O-])c(NCCN(C)C)n[n+]2[O-].
What is the InChIKey of N-(6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
The InChIKey is DYRBASIUDIATRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-15(2)7-6-13-12-14-17(19)10-5-4-9(20-3)8-11(10)16(12)18/h4-5,8H,6-7H2,1-3H3,(H,13,14).
What are the key properties of N-(6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine?
N-(6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine has a molecular weight of 279.30 g/mol, XLogP of -0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 135454775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).