acetic acid;5,7,7,8,9,9-hexamethyl-6,8-dihydro-5H-cyclopenta[h]quinazoline;methanimidamide;1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one

C34H54N4O3 — CID 159552843

About acetic acid;5,7,7,8,9,9-hexamethyl-6,8-dihydro-5H-cyclopenta[h]quinazoline;methanimidamide;1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one

acetic acid;5,7,7,8,9,9-hexamethyl-6,8-dihydro-5H-cyclopenta[h]quinazoline;methanimidamide;1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one (PubChem CID 159552843) has the molecular formula C34H54N4O3 and a molecular weight of 566.83 g/mol. Its IUPAC name is acetic acid;5,7,7,8,9,9-hexamethyl-6,8-dihydro-5H-cyclopenta[h]quinazoline;methanimidamide;1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one.

Molecular Properties

• Compound Name: acetic acid;5,7,7,8,9,9-hexamethyl-6,8-dihydro-5H-cyclopenta[h]quinazoline;methanimidamide;1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one
• PubChem CID: 159552843
• Molecular Formula: C34H54N4O3
• Molecular Weight: 566.83 g/mol
• Exact Mass: 566.42
• IUPAC Name: acetic acid;5,7,7,8,9,9-hexamethyl-6,8-dihydro-5H-cyclopenta[h]quinazoline;methanimidamide;1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one
• SMILES: CC(=O)O.CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C.CC1CC2=C(c3ncncc31)C(C)(C)C(C)C2(C)C.[H]/N=C/N
• InChI: InChI=1S/C17H24N2.C14H22O.C2H4O2.CH4N2/c1-10-7-13-14(15-12(10)8-18-9-19-15)17(5,6)11(2)16(13,3)4;1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5;1-2(3)4;2-1-3/h8-11H,7H2,1-6H3;9H,6-8H2,1-5H3;1H3,(H,3,4);1H,(H3,2,3)
• InChIKey: UXLOVVFPXOZPSJ-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 130.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.83
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;5,7,7,8,9,9-hexamethyl-6,8-dihydro-5H-cyclopenta[h]quinazoline;methanimidamide;1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one?

The IUPAC name of acetic acid;5,7,7,8,9,9-hexamethyl-6,8-dihydro-5H-cyclopenta[h]quinazoline;methanimidamide;1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one (CID 159552843) is acetic acid;5,7,7,8,9,9-hexamethyl-6,8-dihydro-5H-cyclopenta[h]quinazoline;methanimidamide;1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one.

What is the SMILES notation for acetic acid;5,7,7,8,9,9-hexamethyl-6,8-dihydro-5H-cyclopenta[h]quinazoline;methanimidamide;1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one?

The canonical SMILES for acetic acid;5,7,7,8,9,9-hexamethyl-6,8-dihydro-5H-cyclopenta[h]quinazoline;methanimidamide;1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one is CC(=O)O.CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C.CC1CC2=C(c3ncncc31)C(C)(C)C(C)C2(C)C.[H]/N=C/N.

What is the InChIKey of acetic acid;5,7,7,8,9,9-hexamethyl-6,8-dihydro-5H-cyclopenta[h]quinazoline;methanimidamide;1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one?

The InChIKey is UXLOVVFPXOZPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2.C14H22O.C2H4O2.CH4N2/c1-10-7-13-14(15-12(10)8-18-9-19-15)17(5,6)11(2)16(13,3)4;1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5;1-2(3)4;2-1-3/h8-11H,7H2,1-6H3;9H,6-8H2,1-5H3;1H3,(H,3,4);1H,(H3,2,3).

What are the key properties of acetic acid;5,7,7,8,9,9-hexamethyl-6,8-dihydro-5H-cyclopenta[h]quinazoline;methanimidamide;1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one?

acetic acid;5,7,7,8,9,9-hexamethyl-6,8-dihydro-5H-cyclopenta[h]quinazoline;methanimidamide;1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one has a molecular weight of 566.83 g/mol, XLogP of 7.82, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;5,7,7,8,9,9-hexamethyl-6,8-dihydro-5H-cyclopenta[h]quinazoline;methanimidamide;1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one is sourced from PubChem (CID 159552843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).