[2-[4-[[2-butyl-7-(4-imidazol-1-ylbutoxy)-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate

C33H38N4O5 — CID 70051797

IUPAC[2-[4-[[2-butyl-7-(4-imidazol-1-ylbutoxy)-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate
SMILESCCCCc1nc2c(C)ccc(OCCCCn3ccnc3)c2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.O
InChIInChI=1S/C33H36N4O4.H2O/c1-3-4-11-30-35-31-24(2)12-17-29(40-21-8-7-19-36-20-18-34-23-36)32(31)37(30)22-25-13-15-26(16-14-25)27-9-5-6-10-28(27)41-33(38)39;/h5-6,9-10,12-18,20,23H,3-4,7-8,11,19,21-22H2,1-2H3,(H,38,39);1H2
InChIKeySUUJGPWKCSGVNU-UHFFFAOYSA-N
MW570.69 g/mol
LogP6.69
Rot. Bonds13

About [2-[4-[[2-butyl-7-(4-imidazol-1-ylbutoxy)-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate

[2-[4-[[2-butyl-7-(4-imidazol-1-ylbutoxy)-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate (PubChem CID 70051797) has the molecular formula C33H38N4O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is [2-[4-[[2-butyl-7-(4-imidazol-1-ylbutoxy)-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate.

Molecular Properties

Compound Name[2-[4-[[2-butyl-7-(4-imidazol-1-ylbutoxy)-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate
PubChem CID70051797
Molecular FormulaC33H38N4O5
Molecular Weight570.69 g/mol
Exact Mass570.28
IUPAC Name[2-[4-[[2-butyl-7-(4-imidazol-1-ylbutoxy)-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate
SMILESCCCCc1nc2c(C)ccc(OCCCCn3ccnc3)c2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.O
InChIInChI=1S/C33H36N4O4.H2O/c1-3-4-11-30-35-31-24(2)12-17-29(40-21-8-7-19-36-20-18-34-23-36)32(31)37(30)22-25-13-15-26(16-14-25)27-9-5-6-10-28(27)41-33(38)39;/h5-6,9-10,12-18,20,23H,3-4,7-8,11,19,21-22H2,1-2H3,(H,38,39);1H2
InChIKeySUUJGPWKCSGVNU-UHFFFAOYSA-N
XLogP6.69
TPSA122.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[4-[[2-butyl-7-(4-imidazol-1-ylbutoxy)-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate with MolForge

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Related Compounds

2-butyl-7-(5-imidazol-1-ylpentoxy)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 54306893
2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 15069341
[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756136
[2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67902430
[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756150
[2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 70050699
[2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756345
2-butyl-7-(1-imidazol-1-ylbutoxy)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 57091929
1-[4-(2-phenylphenoxy)butyl]imidazole
CID 4998739
2-butyl-4-methyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethoxy]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 54388444
[2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756491
[2-[4-[[2-butyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691526

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-butyl-7-(4-imidazol-1-ylbutoxy)-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate?
The IUPAC name of [2-[4-[[2-butyl-7-(4-imidazol-1-ylbutoxy)-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate (CID 70051797) is [2-[4-[[2-butyl-7-(4-imidazol-1-ylbutoxy)-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate.
What is the SMILES notation for [2-[4-[[2-butyl-7-(4-imidazol-1-ylbutoxy)-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate?
The canonical SMILES for [2-[4-[[2-butyl-7-(4-imidazol-1-ylbutoxy)-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate is CCCCc1nc2c(C)ccc(OCCCCn3ccnc3)c2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.O.
What is the InChIKey of [2-[4-[[2-butyl-7-(4-imidazol-1-ylbutoxy)-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate?
The InChIKey is SUUJGPWKCSGVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4.H2O/c1-3-4-11-30-35-31-24(2)12-17-29(40-21-8-7-19-36-20-18-34-23-36)32(31)37(30)22-25-13-15-26(16-14-25)27-9-5-6-10-28(27)41-33(38)39;/h5-6,9-10,12-18,20,23H,3-4,7-8,11,19,21-22H2,1-2H3,(H,38,39);1H2.
What are the key properties of [2-[4-[[2-butyl-7-(4-imidazol-1-ylbutoxy)-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate?
[2-[4-[[2-butyl-7-(4-imidazol-1-ylbutoxy)-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate has a molecular weight of 570.69 g/mol, XLogP of 6.69, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[2-butyl-7-(4-imidazol-1-ylbutoxy)-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate is sourced from PubChem (CID 70051797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).