4-[2-[3-[10-(4-aminobutyl)acridin-10-ium-9-yl]prop-2-enylidene]-3-methyl-3-oxo-1,3λ5-benzazaphosphol-1-yl]butan-1-ol

C32H37N3O2P+ — CID 167682651

About 4-[2-[3-[10-(4-aminobutyl)acridin-10-ium-9-yl]prop-2-enylidene]-3-methyl-3-oxo-1,3λ5-benzazaphosphol-1-yl]butan-1-ol

4-[2-[3-[10-(4-aminobutyl)acridin-10-ium-9-yl]prop-2-enylidene]-3-methyl-3-oxo-1,3λ5-benzazaphosphol-1-yl]butan-1-ol (PubChem CID 167682651) has the molecular formula C32H37N3O2P+ and a molecular weight of 526.64 g/mol. Its IUPAC name is 4-[2-[3-[10-(4-aminobutyl)acridin-10-ium-9-yl]prop-2-enylidene]-3-methyl-3-oxo-1,3λ5-benzazaphosphol-1-yl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[2-[3-[10-(4-aminobutyl)acridin-10-ium-9-yl]prop-2-enylidene]-3-methyl-3-oxo-1,3λ5-benzazaphosphol-1-yl]butan-1-ol
• PubChem CID: 167682651
• Molecular Formula: C32H37N3O2P+
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.26
• IUPAC Name: 4-[2-[3-[10-(4-aminobutyl)acridin-10-ium-9-yl]prop-2-enylidene]-3-methyl-3-oxo-1,3λ5-benzazaphosphol-1-yl]butan-1-ol
• SMILES: CP1(=O)C(=CC=Cc2c3ccccc3[n+](CCCCN)c3ccccc23)N(CCCCO)c2ccccc21
• InChI: InChI=1S/C32H37N3O2P/c1-38(37)31-19-7-6-18-30(31)35(23-10-11-24-36)32(38)20-12-15-25-26-13-2-4-16-28(26)34(22-9-8-21-33)29-17-5-3-14-27(25)29/h2-7,12-20,36H,8-11,21-24,33H2,1H3/q+1
• InChIKey: VTNKWTCAELBIED-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 70.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[10-(4-aminobutyl)acridin-10-ium-9-yl]prop-2-enylidene]-3-methyl-3-oxo-1,3λ5-benzazaphosphol-1-yl]butan-1-ol?

The IUPAC name of 4-[2-[3-[10-(4-aminobutyl)acridin-10-ium-9-yl]prop-2-enylidene]-3-methyl-3-oxo-1,3λ5-benzazaphosphol-1-yl]butan-1-ol (CID 167682651) is 4-[2-[3-[10-(4-aminobutyl)acridin-10-ium-9-yl]prop-2-enylidene]-3-methyl-3-oxo-1,3λ5-benzazaphosphol-1-yl]butan-1-ol.

What is the SMILES notation for 4-[2-[3-[10-(4-aminobutyl)acridin-10-ium-9-yl]prop-2-enylidene]-3-methyl-3-oxo-1,3λ5-benzazaphosphol-1-yl]butan-1-ol?

The canonical SMILES for 4-[2-[3-[10-(4-aminobutyl)acridin-10-ium-9-yl]prop-2-enylidene]-3-methyl-3-oxo-1,3λ5-benzazaphosphol-1-yl]butan-1-ol is CP1(=O)C(=CC=Cc2c3ccccc3[n+](CCCCN)c3ccccc23)N(CCCCO)c2ccccc21.

What is the InChIKey of 4-[2-[3-[10-(4-aminobutyl)acridin-10-ium-9-yl]prop-2-enylidene]-3-methyl-3-oxo-1,3λ5-benzazaphosphol-1-yl]butan-1-ol?

The InChIKey is VTNKWTCAELBIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O2P/c1-38(37)31-19-7-6-18-30(31)35(23-10-11-24-36)32(38)20-12-15-25-26-13-2-4-16-28(26)34(22-9-8-21-33)29-17-5-3-14-27(25)29/h2-7,12-20,36H,8-11,21-24,33H2,1H3/q+1.

What are the key properties of 4-[2-[3-[10-(4-aminobutyl)acridin-10-ium-9-yl]prop-2-enylidene]-3-methyl-3-oxo-1,3λ5-benzazaphosphol-1-yl]butan-1-ol?

4-[2-[3-[10-(4-aminobutyl)acridin-10-ium-9-yl]prop-2-enylidene]-3-methyl-3-oxo-1,3λ5-benzazaphosphol-1-yl]butan-1-ol has a molecular weight of 526.64 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[10-(4-aminobutyl)acridin-10-ium-9-yl]prop-2-enylidene]-3-methyl-3-oxo-1,3λ5-benzazaphosphol-1-yl]butan-1-ol is sourced from PubChem (CID 167682651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).