(5Z)-5-[(2Z)-2-[1-[4-(ethenoxymethoxy)butyl]-3,3-dimethylindol-2-ylidene]ethylidene]-1-(2-ethylhexyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione

C34H49N3O5 — CID 89220615

About (5Z)-5-[(2Z)-2-[1-[4-(ethenoxymethoxy)butyl]-3,3-dimethylindol-2-ylidene]ethylidene]-1-(2-ethylhexyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione

(5Z)-5-[(2Z)-2-[1-[4-(ethenoxymethoxy)butyl]-3,3-dimethylindol-2-ylidene]ethylidene]-1-(2-ethylhexyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione (PubChem CID 89220615) has the molecular formula C34H49N3O5 and a molecular weight of 579.78 g/mol. Its IUPAC name is (5Z)-5-[(2Z)-2-[1-[4-(ethenoxymethoxy)butyl]-3,3-dimethylindol-2-ylidene]ethylidene]-1-(2-ethylhexyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-[(2Z)-2-[1-[4-(ethenoxymethoxy)butyl]-3,3-dimethylindol-2-ylidene]ethylidene]-1-(2-ethylhexyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione
• PubChem CID: 89220615
• Molecular Formula: C34H49N3O5
• Molecular Weight: 579.78 g/mol
• Exact Mass: 579.37
• IUPAC Name: (5Z)-5-[(2Z)-2-[1-[4-(ethenoxymethoxy)butyl]-3,3-dimethylindol-2-ylidene]ethylidene]-1-(2-ethylhexyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione
• SMILES: C=COCOCCCCN1/C(=C\C=C2\C(=O)N(CC(CC)CCCC)C(=O)N(C(C)C)C2=O)C(C)(C)c2ccccc21
• InChI: InChI=1S/C34H49N3O5/c1-8-11-16-26(9-2)23-36-31(38)27(32(39)37(25(4)5)33(36)40)19-20-30-34(6,7)28-17-12-13-18-29(28)35(30)21-14-15-22-42-24-41-10-3/h10,12-13,17-20,25-26H,3,8-9,11,14-16,21-24H2,1-2,4-7H3/b27-19-,30-20-
• InChIKey: NEEQRWYYGBXTRD-HCVMMTDZSA-N
• XLogP: 6.92
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.78
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2Z)-2-[1-[4-(ethenoxymethoxy)butyl]-3,3-dimethylindol-2-ylidene]ethylidene]-1-(2-ethylhexyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-[(2Z)-2-[1-[4-(ethenoxymethoxy)butyl]-3,3-dimethylindol-2-ylidene]ethylidene]-1-(2-ethylhexyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione (CID 89220615) is (5Z)-5-[(2Z)-2-[1-[4-(ethenoxymethoxy)butyl]-3,3-dimethylindol-2-ylidene]ethylidene]-1-(2-ethylhexyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-5-[(2Z)-2-[1-[4-(ethenoxymethoxy)butyl]-3,3-dimethylindol-2-ylidene]ethylidene]-1-(2-ethylhexyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-5-[(2Z)-2-[1-[4-(ethenoxymethoxy)butyl]-3,3-dimethylindol-2-ylidene]ethylidene]-1-(2-ethylhexyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione is C=COCOCCCCN1/C(=C\C=C2\C(=O)N(CC(CC)CCCC)C(=O)N(C(C)C)C2=O)C(C)(C)c2ccccc21.

What is the InChIKey of (5Z)-5-[(2Z)-2-[1-[4-(ethenoxymethoxy)butyl]-3,3-dimethylindol-2-ylidene]ethylidene]-1-(2-ethylhexyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione?

The InChIKey is NEEQRWYYGBXTRD-HCVMMTDZSA-N. The full InChI is InChI=1S/C34H49N3O5/c1-8-11-16-26(9-2)23-36-31(38)27(32(39)37(25(4)5)33(36)40)19-20-30-34(6,7)28-17-12-13-18-29(28)35(30)21-14-15-22-42-24-41-10-3/h10,12-13,17-20,25-26H,3,8-9,11,14-16,21-24H2,1-2,4-7H3/b27-19-,30-20-.

What are the key properties of (5Z)-5-[(2Z)-2-[1-[4-(ethenoxymethoxy)butyl]-3,3-dimethylindol-2-ylidene]ethylidene]-1-(2-ethylhexyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione?

(5Z)-5-[(2Z)-2-[1-[4-(ethenoxymethoxy)butyl]-3,3-dimethylindol-2-ylidene]ethylidene]-1-(2-ethylhexyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 579.78 g/mol, XLogP of 6.92, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2Z)-2-[1-[4-(ethenoxymethoxy)butyl]-3,3-dimethylindol-2-ylidene]ethylidene]-1-(2-ethylhexyl)-3-propan-2-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 89220615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).