ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-3-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenol;2-methylpropane;propane

C34H64N4O — CID 156887857

About ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-3-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenol;2-methylpropane;propane

ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-3-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenol;2-methylpropane;propane (PubChem CID 156887857) has the molecular formula C34H64N4O and a molecular weight of 544.91 g/mol. Its IUPAC name is ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-3-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenol;2-methylpropane;propane.

Molecular Properties

• Compound Name: ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-3-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenol;2-methylpropane;propane
• PubChem CID: 156887857
• Molecular Formula: C34H64N4O
• Molecular Weight: 544.91 g/mol
• Exact Mass: 544.51
• IUPAC Name: ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-3-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenol;2-methylpropane;propane
• SMILES: C=C/C(=C\C)c1cc(C)c(/C(C=C)=N/N=C(\C)N2CCNCC2)c(O)c1.CC.CC.CC.CC(C)C.CCC
• InChI: InChI=1S/C21H28N4O.C4H10.C3H8.3C2H6/c1-6-17(7-2)18-13-15(4)21(20(26)14-18)19(8-3)24-23-16(5)25-11-9-22-10-12-25;1-4(2)3;1-3-2;3*1-2/h6-8,13-14,22,26H,1,3,9-12H2,2,4-5H3;4H,1-3H3;3H2,1-2H3;3*1-2H3/b17-7+,23-16+,24-19+
• InChIKey: RITOBCHXKCQYRS-PBWBJICHSA-N
• XLogP: 9.66
• TPSA: 60.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.91
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-3-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenol;2-methylpropane;propane?

The IUPAC name of ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-3-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenol;2-methylpropane;propane (CID 156887857) is ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-3-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenol;2-methylpropane;propane.

What is the SMILES notation for ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-3-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenol;2-methylpropane;propane?

The canonical SMILES for ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-3-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenol;2-methylpropane;propane is C=C/C(=C\C)c1cc(C)c(/C(C=C)=N/N=C(\C)N2CCNCC2)c(O)c1.CC.CC.CC.CC(C)C.CCC.

What is the InChIKey of ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-3-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenol;2-methylpropane;propane?

The InChIKey is RITOBCHXKCQYRS-PBWBJICHSA-N. The full InChI is InChI=1S/C21H28N4O.C4H10.C3H8.3C2H6/c1-6-17(7-2)18-13-15(4)21(20(26)14-18)19(8-3)24-23-16(5)25-11-9-22-10-12-25;1-4(2)3;1-3-2;3*1-2/h6-8,13-14,22,26H,1,3,9-12H2,2,4-5H3;4H,1-3H3;3H2,1-2H3;3*1-2H3/b17-7+,23-16+,24-19+;;;;;.

What are the key properties of ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-3-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenol;2-methylpropane;propane?

ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-3-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenol;2-methylpropane;propane has a molecular weight of 544.91 g/mol, XLogP of 9.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-3-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenol;2-methylpropane;propane is sourced from PubChem (CID 156887857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).