2,3,4,4a,5,6-hexahydroquinazolin-1-ium

C8H13N2+ — CID 173071831

IUPAC2,3,4,4a,5,6-hexahydroquinazolin-1-ium
SMILESC1=CC2=[NH+]CNCC2CC1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-9-6-10-8/h2,4,7,9H,1,3,5-6H2/p+1
InChIKeyBQXMOWKZXVDWLO-UHFFFAOYSA-O
MW137.21 g/mol
LogP-0.97
Rot. Bonds

About 2,3,4,4a,5,6-hexahydroquinazolin-1-ium

2,3,4,4a,5,6-hexahydroquinazolin-1-ium (PubChem CID 173071831) has the molecular formula C8H13N2+ and a molecular weight of 137.21 g/mol. Its IUPAC name is 2,3,4,4a,5,6-hexahydroquinazolin-1-ium.

Molecular Properties

Compound Name2,3,4,4a,5,6-hexahydroquinazolin-1-ium
PubChem CID173071831
Molecular FormulaC8H13N2+
Molecular Weight137.21 g/mol
Exact Mass137.11
IUPAC Name2,3,4,4a,5,6-hexahydroquinazolin-1-ium
SMILESC1=CC2=[NH+]CNCC2CC1
InChIInChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-9-6-10-8/h2,4,7,9H,1,3,5-6H2/p+1
InChIKeyBQXMOWKZXVDWLO-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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6-hexahydroquinazolin-1-ium?
The IUPAC name of 2,3,4,4a,5,6-hexahydroquinazolin-1-ium (CID 173071831) is 2,3,4,4a,5,6-hexahydroquinazolin-1-ium.
What is the SMILES notation for 2,3,4,4a,5,6-hexahydroquinazolin-1-ium?
The canonical SMILES for 2,3,4,4a,5,6-hexahydroquinazolin-1-ium is C1=CC2=[NH+]CNCC2CC1.
What is the InChIKey of 2,3,4,4a,5,6-hexahydroquinazolin-1-ium?
The InChIKey is BQXMOWKZXVDWLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N2/c1-2-4-8-7(3-1)5-9-6-10-8/h2,4,7,9H,1,3,5-6H2/p+1.
What are the key properties of 2,3,4,4a,5,6-hexahydroquinazolin-1-ium?
2,3,4,4a,5,6-hexahydroquinazolin-1-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 2,3,4,4a,5,6-hexahydroquinazolin-1-ium is sourced from PubChem (CID 173071831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).