3,5,6,8a-tetrahydroquinazolin-1-ium

C8H11N2+ — CID 173071873

IUPAC3,5,6,8a-tetrahydroquinazolin-1-ium
SMILESC1=CC2[NH+]=CNC=C2CC1
InChIInChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-9-6-10-8/h2,4-6,8H,1,3H2,(H,9,10)/p+1
InChIKeyCGZJZUILXXCVEY-UHFFFAOYSA-O
MW135.19 g/mol
LogP-0.70
Rot. Bonds

About 3,5,6,8a-tetrahydroquinazolin-1-ium

3,5,6,8a-tetrahydroquinazolin-1-ium (PubChem CID 173071873) has the molecular formula C8H11N2+ and a molecular weight of 135.19 g/mol. Its IUPAC name is 3,5,6,8a-tetrahydroquinazolin-1-ium.

Molecular Properties

Compound Name3,5,6,8a-tetrahydroquinazolin-1-ium
PubChem CID173071873
Molecular FormulaC8H11N2+
Molecular Weight135.19 g/mol
Exact Mass135.09
IUPAC Name3,5,6,8a-tetrahydroquinazolin-1-ium
SMILESC1=CC2[NH+]=CNC=C2CC1
InChIInChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-9-6-10-8/h2,4-6,8H,1,3H2,(H,9,10)/p+1
InChIKeyCGZJZUILXXCVEY-UHFFFAOYSA-O
XLogP-0.70
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5,6,8a-tetrahydroquinazolin-1-ium?
The IUPAC name of 3,5,6,8a-tetrahydroquinazolin-1-ium (CID 173071873) is 3,5,6,8a-tetrahydroquinazolin-1-ium.
What is the SMILES notation for 3,5,6,8a-tetrahydroquinazolin-1-ium?
The canonical SMILES for 3,5,6,8a-tetrahydroquinazolin-1-ium is C1=CC2[NH+]=CNC=C2CC1.
What is the InChIKey of 3,5,6,8a-tetrahydroquinazolin-1-ium?
The InChIKey is CGZJZUILXXCVEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-9-6-10-8/h2,4-6,8H,1,3H2,(H,9,10)/p+1.
What are the key properties of 3,5,6,8a-tetrahydroquinazolin-1-ium?
3,5,6,8a-tetrahydroquinazolin-1-ium has a molecular weight of 135.19 g/mol, XLogP of -0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,8a-tetrahydroquinazolin-1-ium is sourced from PubChem (CID 173071873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).