4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-trimethylazanium

C33H45N4O8S+ — CID 118896459

About 4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-trimethylazanium

4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-trimethylazanium (PubChem CID 118896459) has the molecular formula C33H45N4O8S+ and a molecular weight of 657.81 g/mol. Its IUPAC name is 4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-trimethylazanium.

Molecular Properties

• Compound Name: 4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-trimethylazanium
• PubChem CID: 118896459
• Molecular Formula: C33H45N4O8S+
• Molecular Weight: 657.81 g/mol
• Exact Mass: 657.30
• IUPAC Name: 4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-trimethylazanium
• SMILES: CCCOc1cc(OCCCC[N+](C)(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C33H45N4O8S/c1-9-15-43-23-17-24(44-16-11-10-14-37(4,5)6)19-25(18-23)45-31-22-29-28(35(2)33(38)36(29)3)21-27(31)34-46(39,40)26-12-13-30(41-7)32(20-26)42-8/h12-13,17-22,34H,9-11,14-16H2,1-8H3/q+1
• InChIKey: YVJMVWPQCRPUAY-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 119.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.81
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-trimethylazanium?

The IUPAC name of 4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-trimethylazanium (CID 118896459) is 4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-trimethylazanium.

What is the SMILES notation for 4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-trimethylazanium?

The canonical SMILES for 4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-trimethylazanium is CCCOc1cc(OCCCC[N+](C)(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1.

What is the InChIKey of 4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-trimethylazanium?

The InChIKey is YVJMVWPQCRPUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N4O8S/c1-9-15-43-23-17-24(44-16-11-10-14-37(4,5)6)19-25(18-23)45-31-22-29-28(35(2)33(38)36(29)3)21-27(31)34-46(39,40)26-12-13-30(41-7)32(20-26)42-8/h12-13,17-22,34H,9-11,14-16H2,1-8H3/q+1.

What are the key properties of 4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-trimethylazanium?

4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-trimethylazanium has a molecular weight of 657.81 g/mol, XLogP of 5.14, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-trimethylazanium is sourced from PubChem (CID 118896459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).