3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde

C32H39N3O7S — CID 159894638

About 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde

3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde (PubChem CID 159894638) has the molecular formula C32H39N3O7S and a molecular weight of 609.75 g/mol. Its IUPAC name is 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde.

Molecular Properties

• Compound Name: 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde
• PubChem CID: 159894638
• Molecular Formula: C32H39N3O7S
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.25
• IUPAC Name: 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde
• SMILES: CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2CS(=O)(=O)c2cccc(C=O)c2)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C32H39N3O7S/c1-6-13-40-25-17-26(41-14-8-7-12-33(2)3)19-27(18-25)42-31-20-30-29(34(4)32(37)35(30)5)16-24(31)22-43(38,39)28-11-9-10-23(15-28)21-36/h9-11,15-21H,6-8,12-14,22H2,1-5H3
• InChIKey: GDWFLSJRWBHZJP-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 109.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde?

The IUPAC name of 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde (CID 159894638) is 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde.

What is the SMILES notation for 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde?

The canonical SMILES for 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde is CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2CS(=O)(=O)c2cccc(C=O)c2)n(C)c(=O)n3C)c1.

What is the InChIKey of 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde?

The InChIKey is GDWFLSJRWBHZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O7S/c1-6-13-40-25-17-26(41-14-8-7-12-33(2)3)19-27(18-25)42-31-20-30-29(34(4)32(37)35(30)5)16-24(31)22-43(38,39)28-11-9-10-23(15-28)21-36/h9-11,15-21H,6-8,12-14,22H2,1-5H3.

What are the key properties of 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde?

3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde has a molecular weight of 609.75 g/mol, XLogP of 4.97, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde is sourced from PubChem (CID 159894638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).