1,4,4a,5,8,8a-hexahydroquinazolin-3-ium

C8H13N2+ — CID 173071818

IUPAC1,4,4a,5,8,8a-hexahydroquinazolin-3-ium
SMILESC1=CCC2NC=[NH+]CC2C1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-2,6-8H,3-5H2,(H,9,10)/p+1
InChIKeyYWCGRVYNIOXYOQ-UHFFFAOYSA-O
MW137.21 g/mol
LogP-0.97
Rot. Bonds

About 1,4,4a,5,8,8a-hexahydroquinazolin-3-ium

1,4,4a,5,8,8a-hexahydroquinazolin-3-ium (PubChem CID 173071818) has the molecular formula C8H13N2+ and a molecular weight of 137.21 g/mol. Its IUPAC name is 1,4,4a,5,8,8a-hexahydroquinazolin-3-ium.

Molecular Properties

Compound Name1,4,4a,5,8,8a-hexahydroquinazolin-3-ium
PubChem CID173071818
Molecular FormulaC8H13N2+
Molecular Weight137.21 g/mol
Exact Mass137.11
IUPAC Name1,4,4a,5,8,8a-hexahydroquinazolin-3-ium
SMILESC1=CCC2NC=[NH+]CC2C1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-2,6-8H,3-5H2,(H,9,10)/p+1
InChIKeyYWCGRVYNIOXYOQ-UHFFFAOYSA-O
XLogP-0.97
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.21
LogP ≤ 5-0.97
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 1,4,4a,5,8,8a-hexahydroquinazolin-3-ium?
The IUPAC name of 1,4,4a,5,8,8a-hexahydroquinazolin-3-ium (CID 173071818) is 1,4,4a,5,8,8a-hexahydroquinazolin-3-ium.
What is the SMILES notation for 1,4,4a,5,8,8a-hexahydroquinazolin-3-ium?
The canonical SMILES for 1,4,4a,5,8,8a-hexahydroquinazolin-3-ium is C1=CCC2NC=[NH+]CC2C1.
What is the InChIKey of 1,4,4a,5,8,8a-hexahydroquinazolin-3-ium?
The InChIKey is YWCGRVYNIOXYOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-2,6-8H,3-5H2,(H,9,10)/p+1.
What are the key properties of 1,4,4a,5,8,8a-hexahydroquinazolin-3-ium?
1,4,4a,5,8,8a-hexahydroquinazolin-3-ium has a molecular weight of 137.21 g/mol, XLogP of -0.97, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4a,5,8,8a-hexahydroquinazolin-3-ium is sourced from PubChem (CID 173071818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).