3-benzyl-2-[1-(3-hydroxypropyl)pyridin-1-ium-4-yl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one iodide

C25H29IN2O2 — CID 161276453

About 3-benzyl-2-[1-(3-hydroxypropyl)pyridin-1-ium-4-yl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one iodide

3-benzyl-2-[1-(3-hydroxypropyl)pyridin-1-ium-4-yl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one iodide (PubChem CID 161276453) has the molecular formula C25H29IN2O2 and a molecular weight of 516.42 g/mol. Its IUPAC name is 3-benzyl-2-[1-(3-hydroxypropyl)pyridin-1-ium-4-yl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one iodide.

Molecular Properties

• Compound Name: 3-benzyl-2-[1-(3-hydroxypropyl)pyridin-1-ium-4-yl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one iodide
• PubChem CID: 161276453
• Molecular Formula: C25H29IN2O2
• Molecular Weight: 516.42 g/mol
• Exact Mass: 516.13
• IUPAC Name: 3-benzyl-2-[1-(3-hydroxypropyl)pyridin-1-ium-4-yl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one iodide
• SMILES: CC1(C)CC(=O)c2c([nH]c(-c3cc[n+](CCCO)cc3)c2Cc2ccccc2)C1.[I-]
• InChI: InChI=1S/C25H28N2O2.HI/c1-25(2)16-21-23(22(29)17-25)20(15-18-7-4-3-5-8-18)24(26-21)19-9-12-27(13-10-19)11-6-14-28;/h3-5,7-10,12-13,28H,6,11,14-17H2,1-2H3;1H
• InChIKey: GXRSTQVSBSWCSD-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 56.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.42
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[1-(3-hydroxypropyl)pyridin-1-ium-4-yl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one iodide?

The IUPAC name of 3-benzyl-2-[1-(3-hydroxypropyl)pyridin-1-ium-4-yl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one iodide (CID 161276453) is 3-benzyl-2-[1-(3-hydroxypropyl)pyridin-1-ium-4-yl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one iodide.

What is the SMILES notation for 3-benzyl-2-[1-(3-hydroxypropyl)pyridin-1-ium-4-yl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one iodide?

The canonical SMILES for 3-benzyl-2-[1-(3-hydroxypropyl)pyridin-1-ium-4-yl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one iodide is CC1(C)CC(=O)c2c([nH]c(-c3cc[n+](CCCO)cc3)c2Cc2ccccc2)C1.[I-].

What is the InChIKey of 3-benzyl-2-[1-(3-hydroxypropyl)pyridin-1-ium-4-yl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one iodide?

The InChIKey is GXRSTQVSBSWCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2.HI/c1-25(2)16-21-23(22(29)17-25)20(15-18-7-4-3-5-8-18)24(26-21)19-9-12-27(13-10-19)11-6-14-28;/h3-5,7-10,12-13,28H,6,11,14-17H2,1-2H3;1H.

What are the key properties of 3-benzyl-2-[1-(3-hydroxypropyl)pyridin-1-ium-4-yl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one iodide?

3-benzyl-2-[1-(3-hydroxypropyl)pyridin-1-ium-4-yl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one iodide has a molecular weight of 516.42 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-[1-(3-hydroxypropyl)pyridin-1-ium-4-yl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one iodide is sourced from PubChem (CID 161276453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).