1,3,4-trimethyl-6,7-dihydroquinazolin-3-ium-4-ide

C11H16N2 — CID 88955268

IUPAC1,3,4-trimethyl-6,7-dihydroquinazolin-3-ium-4-ide
SMILESC[C-]1C2=CCCC=C2N(C)C=[N+]1C
InChIInChI=1S/C11H16N2/c1-9-10-6-4-5-7-11(10)13(3)8-12(9)2/h6-8H,4-5H2,1-3H3
InChIKeyKAQCTAVNAVTYHY-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.76
Rot. Bonds

About 1,3,4-trimethyl-6,7-dihydroquinazolin-3-ium-4-ide

1,3,4-trimethyl-6,7-dihydroquinazolin-3-ium-4-ide (PubChem CID 88955268) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1,3,4-trimethyl-6,7-dihydroquinazolin-3-ium-4-ide.

Molecular Properties

Compound Name1,3,4-trimethyl-6,7-dihydroquinazolin-3-ium-4-ide
PubChem CID88955268
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name1,3,4-trimethyl-6,7-dihydroquinazolin-3-ium-4-ide
SMILESC[C-]1C2=CCCC=C2N(C)C=[N+]1C
InChIInChI=1S/C11H16N2/c1-9-10-6-4-5-7-11(10)13(3)8-12(9)2/h6-8H,4-5H2,1-3H3
InChIKeyKAQCTAVNAVTYHY-UHFFFAOYSA-N
XLogP1.76
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethyl-6,7-dihydroquinazolin-3-ium-4-ide?
The IUPAC name of 1,3,4-trimethyl-6,7-dihydroquinazolin-3-ium-4-ide (CID 88955268) is 1,3,4-trimethyl-6,7-dihydroquinazolin-3-ium-4-ide.
What is the SMILES notation for 1,3,4-trimethyl-6,7-dihydroquinazolin-3-ium-4-ide?
The canonical SMILES for 1,3,4-trimethyl-6,7-dihydroquinazolin-3-ium-4-ide is C[C-]1C2=CCCC=C2N(C)C=[N+]1C.
What is the InChIKey of 1,3,4-trimethyl-6,7-dihydroquinazolin-3-ium-4-ide?
The InChIKey is KAQCTAVNAVTYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-9-10-6-4-5-7-11(10)13(3)8-12(9)2/h6-8H,4-5H2,1-3H3.
What are the key properties of 1,3,4-trimethyl-6,7-dihydroquinazolin-3-ium-4-ide?
1,3,4-trimethyl-6,7-dihydroquinazolin-3-ium-4-ide has a molecular weight of 176.26 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethyl-6,7-dihydroquinazolin-3-ium-4-ide is sourced from PubChem (CID 88955268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).