5-[3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C28H37N3O4S — CID 86750096

About 5-[3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 86750096) has the molecular formula C28H37N3O4S and a molecular weight of 511.69 g/mol. Its IUPAC name is 5-[3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 86750096
• Molecular Formula: C28H37N3O4S
• Molecular Weight: 511.69 g/mol
• Exact Mass: 511.25
• IUPAC Name: 5-[3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCN1C(=O)C(=C2C=C(C=Cc3ccc(N(CCO)CCO)cc3)CC(C)(C)C2)C(=O)N(CC)C1=S
• InChI: InChI=1S/C28H37N3O4S/c1-5-30-25(34)24(26(35)31(6-2)27(30)36)22-17-21(18-28(3,4)19-22)8-7-20-9-11-23(12-10-20)29(13-15-32)14-16-33/h7-12,17,32-33H,5-6,13-16,18-19H2,1-4H3
• InChIKey: DKSXZROEKLBKJC-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 86750096) is 5-[3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=C2C=C(C=Cc3ccc(N(CCO)CCO)cc3)CC(C)(C)C2)C(=O)N(CC)C1=S.

What is the InChIKey of 5-[3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is DKSXZROEKLBKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4S/c1-5-30-25(34)24(26(35)31(6-2)27(30)36)22-17-21(18-28(3,4)19-22)8-7-20-9-11-23(12-10-20)29(13-15-32)14-16-33/h7-12,17,32-33H,5-6,13-16,18-19H2,1-4H3.

What are the key properties of 5-[3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 511.69 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 86750096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).