(1E,3Z,5Z)-1,3-dibromohepta-1,3,5-trien-4-amine;N-(4-phenyl-1,5-dioxaspiro[5.6]dodecan-3-yl)formamide

C24H32Br2N2O3 — CID 142907508

About (1E,3Z,5Z)-1,3-dibromohepta-1,3,5-trien-4-amine;N-(4-phenyl-1,5-dioxaspiro[5.6]dodecan-3-yl)formamide

(1E,3Z,5Z)-1,3-dibromohepta-1,3,5-trien-4-amine;N-(4-phenyl-1,5-dioxaspiro[5.6]dodecan-3-yl)formamide (PubChem CID 142907508) has the molecular formula C24H32Br2N2O3 and a molecular weight of 556.34 g/mol. Its IUPAC name is (1E,3Z,5Z)-1,3-dibromohepta-1,3,5-trien-4-amine;N-(4-phenyl-1,5-dioxaspiro[5.6]dodecan-3-yl)formamide.

Molecular Properties

• Compound Name: (1E,3Z,5Z)-1,3-dibromohepta-1,3,5-trien-4-amine;N-(4-phenyl-1,5-dioxaspiro[5.6]dodecan-3-yl)formamide
• PubChem CID: 142907508
• Molecular Formula: C24H32Br2N2O3
• Molecular Weight: 556.34 g/mol
• Exact Mass: 554.08
• IUPAC Name: (1E,3Z,5Z)-1,3-dibromohepta-1,3,5-trien-4-amine;N-(4-phenyl-1,5-dioxaspiro[5.6]dodecan-3-yl)formamide
• SMILES: C/C=C\C(N)=C(Br)/C=C/Br.O=CNC1COC2(CCCCCC2)OC1c1ccccc1
• InChI: InChI=1S/C17H23NO3.C7H9Br2N/c19-13-18-15-12-20-17(10-6-1-2-7-11-17)21-16(15)14-8-4-3-5-9-14;1-2-3-7(10)6(9)4-5-8/h3-5,8-9,13,15-16H,1-2,6-7,10-12H2,(H,18,19);2-5H,10H2,1H3/b;3-2-,5-4+,7-6-
• InChIKey: BFEWIQCEDCCJSK-IRLZPJIOSA-N
• XLogP: 5.98
• TPSA: 73.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.34
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E,3Z,5Z)-1,3-dibromohepta-1,3,5-trien-4-amine;N-(4-phenyl-1,5-dioxaspiro[5.6]dodecan-3-yl)formamide?

The IUPAC name of (1E,3Z,5Z)-1,3-dibromohepta-1,3,5-trien-4-amine;N-(4-phenyl-1,5-dioxaspiro[5.6]dodecan-3-yl)formamide (CID 142907508) is (1E,3Z,5Z)-1,3-dibromohepta-1,3,5-trien-4-amine;N-(4-phenyl-1,5-dioxaspiro[5.6]dodecan-3-yl)formamide.

What is the SMILES notation for (1E,3Z,5Z)-1,3-dibromohepta-1,3,5-trien-4-amine;N-(4-phenyl-1,5-dioxaspiro[5.6]dodecan-3-yl)formamide?

The canonical SMILES for (1E,3Z,5Z)-1,3-dibromohepta-1,3,5-trien-4-amine;N-(4-phenyl-1,5-dioxaspiro[5.6]dodecan-3-yl)formamide is C/C=C\C(N)=C(Br)/C=C/Br.O=CNC1COC2(CCCCCC2)OC1c1ccccc1.

What is the InChIKey of (1E,3Z,5Z)-1,3-dibromohepta-1,3,5-trien-4-amine;N-(4-phenyl-1,5-dioxaspiro[5.6]dodecan-3-yl)formamide?

The InChIKey is BFEWIQCEDCCJSK-IRLZPJIOSA-N. The full InChI is InChI=1S/C17H23NO3.C7H9Br2N/c19-13-18-15-12-20-17(10-6-1-2-7-11-17)21-16(15)14-8-4-3-5-9-14;1-2-3-7(10)6(9)4-5-8/h3-5,8-9,13,15-16H,1-2,6-7,10-12H2,(H,18,19);2-5H,10H2,1H3/b;3-2-,5-4+,7-6-.

What are the key properties of (1E,3Z,5Z)-1,3-dibromohepta-1,3,5-trien-4-amine;N-(4-phenyl-1,5-dioxaspiro[5.6]dodecan-3-yl)formamide?

(1E,3Z,5Z)-1,3-dibromohepta-1,3,5-trien-4-amine;N-(4-phenyl-1,5-dioxaspiro[5.6]dodecan-3-yl)formamide has a molecular weight of 556.34 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3Z,5Z)-1,3-dibromohepta-1,3,5-trien-4-amine;N-(4-phenyl-1,5-dioxaspiro[5.6]dodecan-3-yl)formamide is sourced from PubChem (CID 142907508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).