4,5-dimethyl-1,2-didehydro-3,9-dihydropyrazino[2,3-b]azepine-1,5-diium

C10H13N3+2 — CID 91352377

IUPAC4,5-dimethyl-1,2-didehydro-3,9-dihydropyrazino[2,3-b]azepine-1,5-diium
SMILESCN1CC#[N+]C2=C1[N+](C)=CC=CC2
InChIInChI=1S/C10H13N3/c1-12-7-4-3-5-9-10(12)13(2)8-6-11-9/h3-4,7H,5,8H2,1-2H3/q+2
InChIKeyAGYTYZHXLSERQB-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.11
Rot. Bonds

About 4,5-dimethyl-1,2-didehydro-3,9-dihydropyrazino[2,3-b]azepine-1,5-diium

4,5-dimethyl-1,2-didehydro-3,9-dihydropyrazino[2,3-b]azepine-1,5-diium (PubChem CID 91352377) has the molecular formula C10H13N3+2 and a molecular weight of 175.23 g/mol. Its IUPAC name is 4,5-dimethyl-1,2-didehydro-3,9-dihydropyrazino[2,3-b]azepine-1,5-diium.

Molecular Properties

Compound Name4,5-dimethyl-1,2-didehydro-3,9-dihydropyrazino[2,3-b]azepine-1,5-diium
PubChem CID91352377
Molecular FormulaC10H13N3+2
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name4,5-dimethyl-1,2-didehydro-3,9-dihydropyrazino[2,3-b]azepine-1,5-diium
SMILESCN1CC#[N+]C2=C1[N+](C)=CC=CC2
InChIInChI=1S/C10H13N3/c1-12-7-4-3-5-9-10(12)13(2)8-6-11-9/h3-4,7H,5,8H2,1-2H3/q+2
InChIKeyAGYTYZHXLSERQB-UHFFFAOYSA-N
XLogP1.11
TPSA10.61 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-1-ethyl-6-methyl-2-[(Z)-pent-3-enylidene]pyrimidine
CID 89263549

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,2-didehydro-3,9-dihydropyrazino[2,3-b]azepine-1,5-diium?
The IUPAC name of 4,5-dimethyl-1,2-didehydro-3,9-dihydropyrazino[2,3-b]azepine-1,5-diium (CID 91352377) is 4,5-dimethyl-1,2-didehydro-3,9-dihydropyrazino[2,3-b]azepine-1,5-diium.
What is the SMILES notation for 4,5-dimethyl-1,2-didehydro-3,9-dihydropyrazino[2,3-b]azepine-1,5-diium?
The canonical SMILES for 4,5-dimethyl-1,2-didehydro-3,9-dihydropyrazino[2,3-b]azepine-1,5-diium is CN1CC#[N+]C2=C1[N+](C)=CC=CC2.
What is the InChIKey of 4,5-dimethyl-1,2-didehydro-3,9-dihydropyrazino[2,3-b]azepine-1,5-diium?
The InChIKey is AGYTYZHXLSERQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c1-12-7-4-3-5-9-10(12)13(2)8-6-11-9/h3-4,7H,5,8H2,1-2H3/q+2.
What are the key properties of 4,5-dimethyl-1,2-didehydro-3,9-dihydropyrazino[2,3-b]azepine-1,5-diium?
4,5-dimethyl-1,2-didehydro-3,9-dihydropyrazino[2,3-b]azepine-1,5-diium has a molecular weight of 175.23 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,2-didehydro-3,9-dihydropyrazino[2,3-b]azepine-1,5-diium is sourced from PubChem (CID 91352377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).