1,2,3,5,6,7,8,8a-octahydroquinoxalin-4-ium

C8H15N2+ — CID 173271345

IUPAC1,2,3,5,6,7,8,8a-octahydroquinoxalin-4-ium
SMILESC1CCC2NCC[NH+]=C2C1
InChIInChI=1S/C8H14N2/c1-2-4-8-7(3-1)9-5-6-10-8/h7,9H,1-6H2/p+1
InChIKeyOPQFRPHDPCEWQE-UHFFFAOYSA-O
MW139.22 g/mol
LogP-0.95
Rot. Bonds

About 1,2,3,5,6,7,8,8a-octahydroquinoxalin-4-ium

1,2,3,5,6,7,8,8a-octahydroquinoxalin-4-ium (PubChem CID 173271345) has the molecular formula C8H15N2+ and a molecular weight of 139.22 g/mol. Its IUPAC name is 1,2,3,5,6,7,8,8a-octahydroquinoxalin-4-ium.

Molecular Properties

Compound Name1,2,3,5,6,7,8,8a-octahydroquinoxalin-4-ium
PubChem CID173271345
Molecular FormulaC8H15N2+
Molecular Weight139.22 g/mol
Exact Mass139.12
IUPAC Name1,2,3,5,6,7,8,8a-octahydroquinoxalin-4-ium
SMILESC1CCC2NCC[NH+]=C2C1
InChIInChI=1S/C8H14N2/c1-2-4-8-7(3-1)9-5-6-10-8/h7,9H,1-6H2/p+1
InChIKeyOPQFRPHDPCEWQE-UHFFFAOYSA-O
XLogP-0.95
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

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2-piperidin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
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3-(azocan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 114239815
(2S)-2-phenylpiperidine
CID 10997356
(2R)-2-(5-methylthiophen-2-yl)piperidine
CID 7048171
(2R)-2-(5-bromothiophen-2-yl)piperidine
CID 7048175
2-(2,5-dibromothiophen-3-yl)azepane
CID 107959791
(2S)-2-(4,5-dibromothiophen-2-yl)piperidine
CID 130690046
2,5-dimethyl-4-piperidin-2-yl-1,3-thiazole
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CID 19711202

Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,7,8,8a-octahydroquinoxalin-4-ium?
The IUPAC name of 1,2,3,5,6,7,8,8a-octahydroquinoxalin-4-ium (CID 173271345) is 1,2,3,5,6,7,8,8a-octahydroquinoxalin-4-ium.
What is the SMILES notation for 1,2,3,5,6,7,8,8a-octahydroquinoxalin-4-ium?
The canonical SMILES for 1,2,3,5,6,7,8,8a-octahydroquinoxalin-4-ium is C1CCC2NCC[NH+]=C2C1.
What is the InChIKey of 1,2,3,5,6,7,8,8a-octahydroquinoxalin-4-ium?
The InChIKey is OPQFRPHDPCEWQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N2/c1-2-4-8-7(3-1)9-5-6-10-8/h7,9H,1-6H2/p+1.
What are the key properties of 1,2,3,5,6,7,8,8a-octahydroquinoxalin-4-ium?
1,2,3,5,6,7,8,8a-octahydroquinoxalin-4-ium has a molecular weight of 139.22 g/mol, XLogP of -0.95, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,7,8,8a-octahydroquinoxalin-4-ium is sourced from PubChem (CID 173271345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).