sodium;3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;1-chloro-2-methanidylbenzene

C29H36ClF3N4NaO2- — CID 178148885

About sodium;3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;1-chloro-2-methanidylbenzene

sodium;3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;1-chloro-2-methanidylbenzene (PubChem CID 178148885) has the molecular formula C29H36ClF3N4NaO2- and a molecular weight of 588.07 g/mol. Its IUPAC name is sodium;3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;1-chloro-2-methanidylbenzene.

Molecular Properties

• Compound Name: sodium;3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;1-chloro-2-methanidylbenzene
• PubChem CID: 178148885
• Molecular Formula: C29H36ClF3N4NaO2-
• Molecular Weight: 588.07 g/mol
• Exact Mass: 587.24
• IUPAC Name: sodium;3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;1-chloro-2-methanidylbenzene
• SMILES: [CH2-]c1ccccc1Cl.[H]/N=C(/c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NCC(=N/[H])/C(=[C-]\CCC)CCCC.[Na+]
• InChI: InChI=1S/C22H30F3N4O2.C7H6Cl.Na/c1-3-5-7-16(8-6-4-2)19(26)15-28-21(31)29(14-13-22(23,24)25)20(27)17-9-11-18(30)12-10-17;1-6-4-2-3-5-7(6)8;/h9-12,26-27,30H,3-7,13-15H2,1-2H3,(H,28,31);2-5H,1H2;/q2*-1;+1/b26-19-,27-20-
• InChIKey: CLPPVAUTDVLSPF-RZRJUJGFSA-N
• XLogP: 4.95
• TPSA: 100.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.07
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;1-chloro-2-methanidylbenzene?

The IUPAC name of sodium;3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;1-chloro-2-methanidylbenzene (CID 178148885) is sodium;3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;1-chloro-2-methanidylbenzene.

What is the SMILES notation for sodium;3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;1-chloro-2-methanidylbenzene?

The canonical SMILES for sodium;3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;1-chloro-2-methanidylbenzene is [CH2-]c1ccccc1Cl.[H]/N=C(/c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NCC(=N/[H])/C(=[C-]\CCC)CCCC.[Na+].

What is the InChIKey of sodium;3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;1-chloro-2-methanidylbenzene?

The InChIKey is CLPPVAUTDVLSPF-RZRJUJGFSA-N. The full InChI is InChI=1S/C22H30F3N4O2.C7H6Cl.Na/c1-3-5-7-16(8-6-4-2)19(26)15-28-21(31)29(14-13-22(23,24)25)20(27)17-9-11-18(30)12-10-17;1-6-4-2-3-5-7(6)8;/h9-12,26-27,30H,3-7,13-15H2,1-2H3,(H,28,31);2-5H,1H2;/q2*-1;+1/b26-19-,27-20-;;.

What are the key properties of sodium;3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;1-chloro-2-methanidylbenzene?

sodium;3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;1-chloro-2-methanidylbenzene has a molecular weight of 588.07 g/mol, XLogP of 4.95, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;1-chloro-2-methanidylbenzene is sourced from PubChem (CID 178148885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).