[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] propane-1-sulfonate;ethane-1,2-disulfonic acid

C27H34Cl2N4O10S3 — CID 16667023

About [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] propane-1-sulfonate;ethane-1,2-disulfonic acid

[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] propane-1-sulfonate;ethane-1,2-disulfonic acid (PubChem CID 16667023) has the molecular formula C27H34Cl2N4O10S3 and a molecular weight of 741.69 g/mol. Its IUPAC name is [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] propane-1-sulfonate;ethane-1,2-disulfonic acid.

Molecular Properties

• Compound Name: [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] propane-1-sulfonate;ethane-1,2-disulfonic acid
• PubChem CID: 16667023
• Molecular Formula: C27H34Cl2N4O10S3
• Molecular Weight: 741.69 g/mol
• Exact Mass: 740.08
• IUPAC Name: [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] propane-1-sulfonate;ethane-1,2-disulfonic acid
• SMILES: CCCS(=O)(=O)Oc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc(C(=O)NN3CCCCC3)c2C)cc1.O=S(=O)(O)CCS(=O)(=O)O
• InChI: InChI=1S/C25H28Cl2N4O4S.C2H6O6S2/c1-3-15-36(33,34)35-20-10-8-19(9-11-20)31-17(2)23(25(32)29-30-13-5-4-6-14-30)28-24(31)21-12-7-18(26)16-22(21)27;3-9(4,5)1-2-10(6,7)8/h7-12,16H,3-6,13-15H2,1-2H3,(H,29,32);1-2H2,(H,3,4,5)(H,6,7,8)
• InChIKey: VALLTVFFZQXHGI-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 202.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.69
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] propane-1-sulfonate;ethane-1,2-disulfonic acid?

The IUPAC name of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] propane-1-sulfonate;ethane-1,2-disulfonic acid (CID 16667023) is [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] propane-1-sulfonate;ethane-1,2-disulfonic acid.

What is the SMILES notation for [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] propane-1-sulfonate;ethane-1,2-disulfonic acid?

The canonical SMILES for [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] propane-1-sulfonate;ethane-1,2-disulfonic acid is CCCS(=O)(=O)Oc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc(C(=O)NN3CCCCC3)c2C)cc1.O=S(=O)(O)CCS(=O)(=O)O.

What is the InChIKey of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] propane-1-sulfonate;ethane-1,2-disulfonic acid?

The InChIKey is VALLTVFFZQXHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O4S.C2H6O6S2/c1-3-15-36(33,34)35-20-10-8-19(9-11-20)31-17(2)23(25(32)29-30-13-5-4-6-14-30)28-24(31)21-12-7-18(26)16-22(21)27;3-9(4,5)1-2-10(6,7)8/h7-12,16H,3-6,13-15H2,1-2H3,(H,29,32);1-2H2,(H,3,4,5)(H,6,7,8).

What are the key properties of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] propane-1-sulfonate;ethane-1,2-disulfonic acid?

[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] propane-1-sulfonate;ethane-1,2-disulfonic acid has a molecular weight of 741.69 g/mol, XLogP of 4.17, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] propane-1-sulfonate;ethane-1,2-disulfonic acid is sourced from PubChem (CID 16667023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).