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

C34H34Cl2N4O10S3 — CID 16666817

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

[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] ethanesulfonate;naphthalene-1,5-disulfonic acid (PubChem CID 16666817) has the molecular formula C34H34Cl2N4O10S3 and a molecular weight of 825.77 g/mol. Its IUPAC name is [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] ethanesulfonate;naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] ethanesulfonate;naphthalene-1,5-disulfonic acid
• PubChem CID: 16666817
• Molecular Formula: C34H34Cl2N4O10S3
• Molecular Weight: 825.77 g/mol
• Exact Mass: 824.08
• IUPAC Name: [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] ethanesulfonate;naphthalene-1,5-disulfonic acid
• SMILES: CCS(=O)(=O)Oc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc(C(=O)NN3CCCCC3)c2C)cc1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
• InChI: InChI=1S/C24H26Cl2N4O4S.C10H8O6S2/c1-3-35(32,33)34-19-10-8-18(9-11-19)30-16(2)22(24(31)28-29-13-5-4-6-14-29)27-23(30)20-12-7-17(25)15-21(20)26;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h7-12,15H,3-6,13-14H2,1-2H3,(H,28,31);1-6H,(H,11,12,13)(H,14,15,16)
• InChIKey: SFFQBYWKEACSAC-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 202.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.77
LogP ≤ 5	6.35
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] ethanesulfonate;naphthalene-1,5-disulfonic acid?

The IUPAC name of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] ethanesulfonate;naphthalene-1,5-disulfonic acid (CID 16666817) is [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] ethanesulfonate;naphthalene-1,5-disulfonic acid.

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

The canonical SMILES for [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] ethanesulfonate;naphthalene-1,5-disulfonic acid is CCS(=O)(=O)Oc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc(C(=O)NN3CCCCC3)c2C)cc1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12.

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

The InChIKey is SFFQBYWKEACSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O4S.C10H8O6S2/c1-3-35(32,33)34-19-10-8-18(9-11-19)30-16(2)22(24(31)28-29-13-5-4-6-14-29)27-23(30)20-12-7-17(25)15-21(20)26;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h7-12,15H,3-6,13-14H2,1-2H3,(H,28,31);1-6H,(H,11,12,13)(H,14,15,16).

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

[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] ethanesulfonate;naphthalene-1,5-disulfonic acid has a molecular weight of 825.77 g/mol, XLogP of 6.35, 9 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] ethanesulfonate;naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 16666817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).