2-ethyl-1-methyl-3,9-dihydro-2H-cyclohepta[b]pyrazin-1-ium

C12H17N2+ — CID 91803313

IUPAC2-ethyl-1-methyl-3,9-dihydro-2H-cyclohepta[b]pyrazin-1-ium
SMILESCCC1CN=C2C=CC=CCC2=[N+]1C
InChIInChI=1S/C12H17N2/c1-3-10-9-13-11-7-5-4-6-8-12(11)14(10)2/h4-7,10H,3,8-9H2,1-2H3/q+1
InChIKeyJJJBQFNYLSHUER-UHFFFAOYSA-N
MW189.28 g/mol
LogP1.82
Rot. Bonds1

About 2-ethyl-1-methyl-3,9-dihydro-2H-cyclohepta[b]pyrazin-1-ium

2-ethyl-1-methyl-3,9-dihydro-2H-cyclohepta[b]pyrazin-1-ium (PubChem CID 91803313) has the molecular formula C12H17N2+ and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-ethyl-1-methyl-3,9-dihydro-2H-cyclohepta[b]pyrazin-1-ium.

Molecular Properties

Compound Name2-ethyl-1-methyl-3,9-dihydro-2H-cyclohepta[b]pyrazin-1-ium
PubChem CID91803313
Molecular FormulaC12H17N2+
Molecular Weight189.28 g/mol
Exact Mass189.14
IUPAC Name2-ethyl-1-methyl-3,9-dihydro-2H-cyclohepta[b]pyrazin-1-ium
SMILESCCC1CN=C2C=CC=CCC2=[N+]1C
InChIInChI=1S/C12H17N2/c1-3-10-9-13-11-7-5-4-6-8-12(11)14(10)2/h4-7,10H,3,8-9H2,1-2H3/q+1
InChIKeyJJJBQFNYLSHUER-UHFFFAOYSA-N
XLogP1.82
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 144383747
N-methyl-1-(1-methyl-2H-pyridin-2-yl)propan-1-imine
CID 146647272
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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methyl-3,9-dihydro-2H-cyclohepta[b]pyrazin-1-ium?
The IUPAC name of 2-ethyl-1-methyl-3,9-dihydro-2H-cyclohepta[b]pyrazin-1-ium (CID 91803313) is 2-ethyl-1-methyl-3,9-dihydro-2H-cyclohepta[b]pyrazin-1-ium.
What is the SMILES notation for 2-ethyl-1-methyl-3,9-dihydro-2H-cyclohepta[b]pyrazin-1-ium?
The canonical SMILES for 2-ethyl-1-methyl-3,9-dihydro-2H-cyclohepta[b]pyrazin-1-ium is CCC1CN=C2C=CC=CCC2=[N+]1C.
What is the InChIKey of 2-ethyl-1-methyl-3,9-dihydro-2H-cyclohepta[b]pyrazin-1-ium?
The InChIKey is JJJBQFNYLSHUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2/c1-3-10-9-13-11-7-5-4-6-8-12(11)14(10)2/h4-7,10H,3,8-9H2,1-2H3/q+1.
What are the key properties of 2-ethyl-1-methyl-3,9-dihydro-2H-cyclohepta[b]pyrazin-1-ium?
2-ethyl-1-methyl-3,9-dihydro-2H-cyclohepta[b]pyrazin-1-ium has a molecular weight of 189.28 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-3,9-dihydro-2H-cyclohepta[b]pyrazin-1-ium is sourced from PubChem (CID 91803313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).