(1E)-1-[(3E)-3-ethylideneinden-1-ylidene]propan-2-one;1-ethyl-4-methylcyclohexane;prop-1-ene;N,N,2-trimethylquinazolin-4-amine

C37H51N3O — CID 142229653

About (1E)-1-[(3E)-3-ethylideneinden-1-ylidene]propan-2-one;1-ethyl-4-methylcyclohexane;prop-1-ene;N,N,2-trimethylquinazolin-4-amine

(1E)-1-[(3E)-3-ethylideneinden-1-ylidene]propan-2-one;1-ethyl-4-methylcyclohexane;prop-1-ene;N,N,2-trimethylquinazolin-4-amine (PubChem CID 142229653) has the molecular formula C37H51N3O and a molecular weight of 553.84 g/mol. Its IUPAC name is (1E)-1-[(3E)-3-ethylideneinden-1-ylidene]propan-2-one;1-ethyl-4-methylcyclohexane;prop-1-ene;N,N,2-trimethylquinazolin-4-amine.

Molecular Properties

• Compound Name: (1E)-1-[(3E)-3-ethylideneinden-1-ylidene]propan-2-one;1-ethyl-4-methylcyclohexane;prop-1-ene;N,N,2-trimethylquinazolin-4-amine
• PubChem CID: 142229653
• Molecular Formula: C37H51N3O
• Molecular Weight: 553.84 g/mol
• Exact Mass: 553.40
• IUPAC Name: (1E)-1-[(3E)-3-ethylideneinden-1-ylidene]propan-2-one;1-ethyl-4-methylcyclohexane;prop-1-ene;N,N,2-trimethylquinazolin-4-amine
• SMILES: C/C=C1\C/C(=C\C(C)=O)c2ccccc21.C=CC.CCC1CCC(C)CC1.Cc1nc(N(C)C)c2ccccc2n1
• InChI: InChI=1S/C14H14O.C11H13N3.C9H18.C3H6/c1-3-11-9-12(8-10(2)15)14-7-5-4-6-13(11)14;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3;1-3-9-6-4-8(2)5-7-9;1-3-2/h3-8H,9H2,1-2H3;4-7H,1-3H3;8-9H,3-7H2,1-2H3;3H,1H2,2H3/b11-3+,12-8+
• InChIKey: FUFQXKUHXXRGGH-DNAQKLAQSA-N
• XLogP: 9.89
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.84
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(3E)-3-ethylideneinden-1-ylidene]propan-2-one;1-ethyl-4-methylcyclohexane;prop-1-ene;N,N,2-trimethylquinazolin-4-amine?

The IUPAC name of (1E)-1-[(3E)-3-ethylideneinden-1-ylidene]propan-2-one;1-ethyl-4-methylcyclohexane;prop-1-ene;N,N,2-trimethylquinazolin-4-amine (CID 142229653) is (1E)-1-[(3E)-3-ethylideneinden-1-ylidene]propan-2-one;1-ethyl-4-methylcyclohexane;prop-1-ene;N,N,2-trimethylquinazolin-4-amine.

What is the SMILES notation for (1E)-1-[(3E)-3-ethylideneinden-1-ylidene]propan-2-one;1-ethyl-4-methylcyclohexane;prop-1-ene;N,N,2-trimethylquinazolin-4-amine?

The canonical SMILES for (1E)-1-[(3E)-3-ethylideneinden-1-ylidene]propan-2-one;1-ethyl-4-methylcyclohexane;prop-1-ene;N,N,2-trimethylquinazolin-4-amine is C/C=C1\C/C(=C\C(C)=O)c2ccccc21.C=CC.CCC1CCC(C)CC1.Cc1nc(N(C)C)c2ccccc2n1.

What is the InChIKey of (1E)-1-[(3E)-3-ethylideneinden-1-ylidene]propan-2-one;1-ethyl-4-methylcyclohexane;prop-1-ene;N,N,2-trimethylquinazolin-4-amine?

The InChIKey is FUFQXKUHXXRGGH-DNAQKLAQSA-N. The full InChI is InChI=1S/C14H14O.C11H13N3.C9H18.C3H6/c1-3-11-9-12(8-10(2)15)14-7-5-4-6-13(11)14;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3;1-3-9-6-4-8(2)5-7-9;1-3-2/h3-8H,9H2,1-2H3;4-7H,1-3H3;8-9H,3-7H2,1-2H3;3H,1H2,2H3/b11-3+,12-8+;;;.

What are the key properties of (1E)-1-[(3E)-3-ethylideneinden-1-ylidene]propan-2-one;1-ethyl-4-methylcyclohexane;prop-1-ene;N,N,2-trimethylquinazolin-4-amine?

(1E)-1-[(3E)-3-ethylideneinden-1-ylidene]propan-2-one;1-ethyl-4-methylcyclohexane;prop-1-ene;N,N,2-trimethylquinazolin-4-amine has a molecular weight of 553.84 g/mol, XLogP of 9.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-1-[(3E)-3-ethylideneinden-1-ylidene]propan-2-one;1-ethyl-4-methylcyclohexane;prop-1-ene;N,N,2-trimethylquinazolin-4-amine is sourced from PubChem (CID 142229653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).