5-ethyl-1-[8-ethyl-4,6-dimethyl-3-[(E)-3-(propylamino)prop-1-enyl]-4λ6-thiaspiro[3.4]octa-2,4,6-trien-2-yl]-2,5-dimethylheptan-3-amine

C28H52N2S — CID 166713812

About 5-ethyl-1-[8-ethyl-4,6-dimethyl-3-[(E)-3-(propylamino)prop-1-enyl]-4λ6-thiaspiro[3.4]octa-2,4,6-trien-2-yl]-2,5-dimethylheptan-3-amine

5-ethyl-1-[8-ethyl-4,6-dimethyl-3-[(E)-3-(propylamino)prop-1-enyl]-4λ6-thiaspiro[3.4]octa-2,4,6-trien-2-yl]-2,5-dimethylheptan-3-amine (PubChem CID 166713812) has the molecular formula C28H52N2S and a molecular weight of 448.81 g/mol. Its IUPAC name is 5-ethyl-1-[8-ethyl-4,6-dimethyl-3-[(E)-3-(propylamino)prop-1-enyl]-4λ6-thiaspiro[3.4]octa-2,4,6-trien-2-yl]-2,5-dimethylheptan-3-amine.

Molecular Properties

• Compound Name: 5-ethyl-1-[8-ethyl-4,6-dimethyl-3-[(E)-3-(propylamino)prop-1-enyl]-4λ6-thiaspiro[3.4]octa-2,4,6-trien-2-yl]-2,5-dimethylheptan-3-amine
• PubChem CID: 166713812
• Molecular Formula: C28H52N2S
• Molecular Weight: 448.81 g/mol
• Exact Mass: 448.39
• IUPAC Name: 5-ethyl-1-[8-ethyl-4,6-dimethyl-3-[(E)-3-(propylamino)prop-1-enyl]-4λ6-thiaspiro[3.4]octa-2,4,6-trien-2-yl]-2,5-dimethylheptan-3-amine
• SMILES: CCCNC/C=C/C1=C(CC(C)C(N)CC(C)(CC)CC)CS12(C)=CC(C)=CC2CC
• InChI: InChI=1S/C28H52N2S/c1-9-15-30-16-13-14-27-24(18-23(6)26(29)19-28(7,11-3)12-4)21-31(27,8)20-22(5)17-25(31)10-2/h13-14,17,20,23,25-26,30H,9-12,15-16,18-19,21,29H2,1-8H3/b14-13+
• InChIKey: LFZKLRPWMAFSEA-BUHFOSPRSA-N
• XLogP: 6.89
• TPSA: 38.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.81
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[8-ethyl-4,6-dimethyl-3-[(E)-3-(propylamino)prop-1-enyl]-4λ6-thiaspiro[3.4]octa-2,4,6-trien-2-yl]-2,5-dimethylheptan-3-amine?

The IUPAC name of 5-ethyl-1-[8-ethyl-4,6-dimethyl-3-[(E)-3-(propylamino)prop-1-enyl]-4λ6-thiaspiro[3.4]octa-2,4,6-trien-2-yl]-2,5-dimethylheptan-3-amine (CID 166713812) is 5-ethyl-1-[8-ethyl-4,6-dimethyl-3-[(E)-3-(propylamino)prop-1-enyl]-4λ6-thiaspiro[3.4]octa-2,4,6-trien-2-yl]-2,5-dimethylheptan-3-amine.

What is the SMILES notation for 5-ethyl-1-[8-ethyl-4,6-dimethyl-3-[(E)-3-(propylamino)prop-1-enyl]-4λ6-thiaspiro[3.4]octa-2,4,6-trien-2-yl]-2,5-dimethylheptan-3-amine?

The canonical SMILES for 5-ethyl-1-[8-ethyl-4,6-dimethyl-3-[(E)-3-(propylamino)prop-1-enyl]-4λ6-thiaspiro[3.4]octa-2,4,6-trien-2-yl]-2,5-dimethylheptan-3-amine is CCCNC/C=C/C1=C(CC(C)C(N)CC(C)(CC)CC)CS12(C)=CC(C)=CC2CC.

What is the InChIKey of 5-ethyl-1-[8-ethyl-4,6-dimethyl-3-[(E)-3-(propylamino)prop-1-enyl]-4λ6-thiaspiro[3.4]octa-2,4,6-trien-2-yl]-2,5-dimethylheptan-3-amine?

The InChIKey is LFZKLRPWMAFSEA-BUHFOSPRSA-N. The full InChI is InChI=1S/C28H52N2S/c1-9-15-30-16-13-14-27-24(18-23(6)26(29)19-28(7,11-3)12-4)21-31(27,8)20-22(5)17-25(31)10-2/h13-14,17,20,23,25-26,30H,9-12,15-16,18-19,21,29H2,1-8H3/b14-13+.

What are the key properties of 5-ethyl-1-[8-ethyl-4,6-dimethyl-3-[(E)-3-(propylamino)prop-1-enyl]-4λ6-thiaspiro[3.4]octa-2,4,6-trien-2-yl]-2,5-dimethylheptan-3-amine?

5-ethyl-1-[8-ethyl-4,6-dimethyl-3-[(E)-3-(propylamino)prop-1-enyl]-4λ6-thiaspiro[3.4]octa-2,4,6-trien-2-yl]-2,5-dimethylheptan-3-amine has a molecular weight of 448.81 g/mol, XLogP of 6.89, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-1-[8-ethyl-4,6-dimethyl-3-[(E)-3-(propylamino)prop-1-enyl]-4λ6-thiaspiro[3.4]octa-2,4,6-trien-2-yl]-2,5-dimethylheptan-3-amine is sourced from PubChem (CID 166713812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).