[1-(4-chlorophenyl)-3-hydroxybut-3-enyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]-methyl-(3,3,3-trifluoropropyl)azanium

C29H34ClF3N3O5+ — CID 148771172

About [1-(4-chlorophenyl)-3-hydroxybut-3-enyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]-methyl-(3,3,3-trifluoropropyl)azanium

[1-(4-chlorophenyl)-3-hydroxybut-3-enyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]-methyl-(3,3,3-trifluoropropyl)azanium (PubChem CID 148771172) has the molecular formula C29H34ClF3N3O5+ and a molecular weight of 597.05 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-hydroxybut-3-enyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]-methyl-(3,3,3-trifluoropropyl)azanium.

Molecular Properties

• Compound Name: [1-(4-chlorophenyl)-3-hydroxybut-3-enyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]-methyl-(3,3,3-trifluoropropyl)azanium
• PubChem CID: 148771172
• Molecular Formula: C29H34ClF3N3O5+
• Molecular Weight: 597.05 g/mol
• Exact Mass: 596.21
• IUPAC Name: [1-(4-chlorophenyl)-3-hydroxybut-3-enyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]-methyl-(3,3,3-trifluoropropyl)azanium
• SMILES: C=C(O)CC(c1ccc(Cl)cc1)[N+](C)(CCC(F)(F)F)Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(OC)c1
• InChI: InChI=1S/C29H33ClF3N3O5/c1-20(37)17-24(22-6-8-23(30)9-7-22)36(3,15-12-29(31,32)33)19-21-5-10-25(26(18-21)40-4)41-16-14-35-27(38)11-13-34(2)28(35)39/h5-11,13,18,24H,1,12,14-17,19H2,2-4H3/p+1
• InChIKey: DQMWEPHFADXZKP-UHFFFAOYSA-O
• XLogP: 5.39
• TPSA: 82.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.05
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-hydroxybut-3-enyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]-methyl-(3,3,3-trifluoropropyl)azanium?

The IUPAC name of [1-(4-chlorophenyl)-3-hydroxybut-3-enyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]-methyl-(3,3,3-trifluoropropyl)azanium (CID 148771172) is [1-(4-chlorophenyl)-3-hydroxybut-3-enyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]-methyl-(3,3,3-trifluoropropyl)azanium.

What is the SMILES notation for [1-(4-chlorophenyl)-3-hydroxybut-3-enyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]-methyl-(3,3,3-trifluoropropyl)azanium?

The canonical SMILES for [1-(4-chlorophenyl)-3-hydroxybut-3-enyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]-methyl-(3,3,3-trifluoropropyl)azanium is C=C(O)CC(c1ccc(Cl)cc1)[N+](C)(CCC(F)(F)F)Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(OC)c1.

What is the InChIKey of [1-(4-chlorophenyl)-3-hydroxybut-3-enyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]-methyl-(3,3,3-trifluoropropyl)azanium?

The InChIKey is DQMWEPHFADXZKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H33ClF3N3O5/c1-20(37)17-24(22-6-8-23(30)9-7-22)36(3,15-12-29(31,32)33)19-21-5-10-25(26(18-21)40-4)41-16-14-35-27(38)11-13-34(2)28(35)39/h5-11,13,18,24H,1,12,14-17,19H2,2-4H3/p+1.

What are the key properties of [1-(4-chlorophenyl)-3-hydroxybut-3-enyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]-methyl-(3,3,3-trifluoropropyl)azanium?

[1-(4-chlorophenyl)-3-hydroxybut-3-enyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]-methyl-(3,3,3-trifluoropropyl)azanium has a molecular weight of 597.05 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-chlorophenyl)-3-hydroxybut-3-enyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]-methyl-(3,3,3-trifluoropropyl)azanium is sourced from PubChem (CID 148771172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).