ethane;4-(3-hydroxy-3-methylbutoxy)-4-methylpentanal;1-[2-(hydroxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol

C29H48N4O5 — CID 142402169

About ethane;4-(3-hydroxy-3-methylbutoxy)-4-methylpentanal;1-[2-(hydroxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol

ethane;4-(3-hydroxy-3-methylbutoxy)-4-methylpentanal;1-[2-(hydroxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol (PubChem CID 142402169) has the molecular formula C29H48N4O5 and a molecular weight of 532.73 g/mol. Its IUPAC name is ethane;4-(3-hydroxy-3-methylbutoxy)-4-methylpentanal;1-[2-(hydroxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: ethane;4-(3-hydroxy-3-methylbutoxy)-4-methylpentanal;1-[2-(hydroxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
• PubChem CID: 142402169
• Molecular Formula: C29H48N4O5
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.36
• IUPAC Name: ethane;4-(3-hydroxy-3-methylbutoxy)-4-methylpentanal;1-[2-(hydroxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
• SMILES: CC.CC(C)(O)CCOC(C)(C)CCC=O.CNc1nc2ccccc2c2c1nc(CO)n2CC(C)(C)O
• InChI: InChI=1S/C16H20N4O2.C11H22O3.C2H6/c1-16(2,22)9-20-12(8-21)19-13-14(20)10-6-4-5-7-11(10)18-15(13)17-3;1-10(2,13)7-9-14-11(3,4)6-5-8-12;1-2/h4-7,21-22H,8-9H2,1-3H3,(H,17,18);8,13H,5-7,9H2,1-4H3;1-2H3
• InChIKey: OHUHYCVRWYJATD-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 129.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;4-(3-hydroxy-3-methylbutoxy)-4-methylpentanal;1-[2-(hydroxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol?

The IUPAC name of ethane;4-(3-hydroxy-3-methylbutoxy)-4-methylpentanal;1-[2-(hydroxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol (CID 142402169) is ethane;4-(3-hydroxy-3-methylbutoxy)-4-methylpentanal;1-[2-(hydroxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol.

What is the SMILES notation for ethane;4-(3-hydroxy-3-methylbutoxy)-4-methylpentanal;1-[2-(hydroxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol?

The canonical SMILES for ethane;4-(3-hydroxy-3-methylbutoxy)-4-methylpentanal;1-[2-(hydroxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol is CC.CC(C)(O)CCOC(C)(C)CCC=O.CNc1nc2ccccc2c2c1nc(CO)n2CC(C)(C)O.

What is the InChIKey of ethane;4-(3-hydroxy-3-methylbutoxy)-4-methylpentanal;1-[2-(hydroxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol?

The InChIKey is OHUHYCVRWYJATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2.C11H22O3.C2H6/c1-16(2,22)9-20-12(8-21)19-13-14(20)10-6-4-5-7-11(10)18-15(13)17-3;1-10(2,13)7-9-14-11(3,4)6-5-8-12;1-2/h4-7,21-22H,8-9H2,1-3H3,(H,17,18);8,13H,5-7,9H2,1-4H3;1-2H3.

What are the key properties of ethane;4-(3-hydroxy-3-methylbutoxy)-4-methylpentanal;1-[2-(hydroxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol?

ethane;4-(3-hydroxy-3-methylbutoxy)-4-methylpentanal;1-[2-(hydroxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol has a molecular weight of 532.73 g/mol, XLogP of 4.84, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-(3-hydroxy-3-methylbutoxy)-4-methylpentanal;1-[2-(hydroxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 142402169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).