N-[2-[4-(2-butyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid

C35H39N4O7S2- — CID 86613469

About N-[2-[4-(2-butyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid

N-[2-[4-(2-butyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid (PubChem CID 86613469) has the molecular formula C35H39N4O7S2- and a molecular weight of 691.85 g/mol. Its IUPAC name is N-[2-[4-(2-butyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: N-[2-[4-(2-butyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid
• PubChem CID: 86613469
• Molecular Formula: C35H39N4O7S2-
• Molecular Weight: 691.85 g/mol
• Exact Mass: 691.23
• IUPAC Name: N-[2-[4-(2-butyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid
• SMILES: CCCCc1nc2c(C)nc(C)cc2n1-c1ccc(CCN(C(=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C28H32N4O4S.C7H8O3S/c1-5-6-7-26-30-27-21(4)29-20(3)18-25(27)32(26)23-12-10-22(11-13-23)16-17-31(28(33)34)37(35,36)24-14-8-19(2)9-15-24;1-6-2-4-7(5-3-6)11(8,9)10/h8-15,18H,5-7,16-17H2,1-4H3,(H,33,34);2-5H,1H3,(H,8,9,10)/p-1
• InChIKey: ZTAQGOWLYGABSK-UHFFFAOYSA-M
• XLogP: 5.51
• TPSA: 162.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.85
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-butyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid?

The IUPAC name of N-[2-[4-(2-butyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid (CID 86613469) is N-[2-[4-(2-butyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid.

What is the SMILES notation for N-[2-[4-(2-butyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid?

The canonical SMILES for N-[2-[4-(2-butyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid is CCCCc1nc2c(C)nc(C)cc2n1-c1ccc(CCN(C(=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of N-[2-[4-(2-butyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid?

The InChIKey is ZTAQGOWLYGABSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H32N4O4S.C7H8O3S/c1-5-6-7-26-30-27-21(4)29-20(3)18-25(27)32(26)23-12-10-22(11-13-23)16-17-31(28(33)34)37(35,36)24-14-8-19(2)9-15-24;1-6-2-4-7(5-3-6)11(8,9)10/h8-15,18H,5-7,16-17H2,1-4H3,(H,33,34);2-5H,1H3,(H,8,9,10)/p-1.

What are the key properties of N-[2-[4-(2-butyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid?

N-[2-[4-(2-butyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid has a molecular weight of 691.85 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-butyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86613469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).