[phenyl(pyridin-3-yl)methylidene]-propyl-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoylamino]azanium

C28H32N3O+ — CID 57106261

About [phenyl(pyridin-3-yl)methylidene]-propyl-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoylamino]azanium

[phenyl(pyridin-3-yl)methylidene]-propyl-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoylamino]azanium (PubChem CID 57106261) has the molecular formula C28H32N3O+ and a molecular weight of 426.58 g/mol. Its IUPAC name is [phenyl(pyridin-3-yl)methylidene]-propyl-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoylamino]azanium.

Molecular Properties

• Compound Name: [phenyl(pyridin-3-yl)methylidene]-propyl-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoylamino]azanium
• PubChem CID: 57106261
• Molecular Formula: C28H32N3O+
• Molecular Weight: 426.58 g/mol
• Exact Mass: 426.25
• IUPAC Name: [phenyl(pyridin-3-yl)methylidene]-propyl-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoylamino]azanium
• SMILES: CCC[N+](NC(=O)CCC1CCCc2ccccc21)=C(c1ccccc1)c1cccnc1
• InChI: InChI=1S/C28H31N3O/c1-2-20-31(28(24-11-4-3-5-12-24)25-15-9-19-29-21-25)30-27(32)18-17-23-14-8-13-22-10-6-7-16-26(22)23/h3-7,9-12,15-16,19,21,23H,2,8,13-14,17-18,20H2,1H3/p+1
• InChIKey: RSJMYQQBWOTZDP-UHFFFAOYSA-O
• XLogP: 5.27
• TPSA: 45.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [phenyl(pyridin-3-yl)methylidene]-propyl-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoylamino]azanium?

The IUPAC name of [phenyl(pyridin-3-yl)methylidene]-propyl-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoylamino]azanium (CID 57106261) is [phenyl(pyridin-3-yl)methylidene]-propyl-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoylamino]azanium.

What is the SMILES notation for [phenyl(pyridin-3-yl)methylidene]-propyl-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoylamino]azanium?

The canonical SMILES for [phenyl(pyridin-3-yl)methylidene]-propyl-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoylamino]azanium is CCC[N+](NC(=O)CCC1CCCc2ccccc21)=C(c1ccccc1)c1cccnc1.

What is the InChIKey of [phenyl(pyridin-3-yl)methylidene]-propyl-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoylamino]azanium?

The InChIKey is RSJMYQQBWOTZDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31N3O/c1-2-20-31(28(24-11-4-3-5-12-24)25-15-9-19-29-21-25)30-27(32)18-17-23-14-8-13-22-10-6-7-16-26(22)23/h3-7,9-12,15-16,19,21,23H,2,8,13-14,17-18,20H2,1H3/p+1.

What are the key properties of [phenyl(pyridin-3-yl)methylidene]-propyl-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoylamino]azanium?

[phenyl(pyridin-3-yl)methylidene]-propyl-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoylamino]azanium has a molecular weight of 426.58 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [phenyl(pyridin-3-yl)methylidene]-propyl-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoylamino]azanium is sourced from PubChem (CID 57106261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).