4-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]butane-1-sulfonic acid

C24H30N4O4S — CID 15956462

IUPAC4-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]butane-1-sulfonic acid
SMILESCC(C)CCn1c(Cn2c(=O)n(CCCCS(=O)(=O)O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C24H30N4O4S/c1-18(2)13-15-26-20-10-4-3-9-19(20)25-23(26)17-28-22-12-6-5-11-21(22)27(24(28)29)14-7-8-16-33(30,31)32/h3-6,9-12,18H,7-8,13-17H2,1-2H3,(H,30,31,32)
InChIKeyFTBGRYNSBDBXOV-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.92
Rot. Bonds10

About 4-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]butane-1-sulfonic acid

4-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]butane-1-sulfonic acid (PubChem CID 15956462) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is 4-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]butane-1-sulfonic acid
PubChem CID15956462
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Name4-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]butane-1-sulfonic acid
SMILESCC(C)CCn1c(Cn2c(=O)n(CCCCS(=O)(=O)O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C24H30N4O4S/c1-18(2)13-15-26-20-10-4-3-9-19(20)25-23(26)17-28-22-12-6-5-11-21(22)27(24(28)29)14-7-8-16-33(30,31)32/h3-6,9-12,18H,7-8,13-17H2,1-2H3,(H,30,31,32)
InChIKeyFTBGRYNSBDBXOV-UHFFFAOYSA-N
XLogP3.92
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]butane-1-sulfonic acid (CID 15956462) is 4-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]butane-1-sulfonic acid is CC(C)CCn1c(Cn2c(=O)n(CCCCS(=O)(=O)O)c3ccccc32)nc2ccccc21.
What is the InChIKey of 4-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]butane-1-sulfonic acid?
The InChIKey is FTBGRYNSBDBXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-18(2)13-15-26-20-10-4-3-9-19(20)25-23(26)17-28-22-12-6-5-11-21(22)27(24(28)29)14-7-8-16-33(30,31)32/h3-6,9-12,18H,7-8,13-17H2,1-2H3,(H,30,31,32).
What are the key properties of 4-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]butane-1-sulfonic acid?
4-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]butane-1-sulfonic acid has a molecular weight of 470.60 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 15956462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).