sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate

C28H27N4NaO3 — CID 23551439

IUPACsodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
SMILESCC(C)CCn1c(Cn2c(=O)n(Cc3cccc(C(=O)[O-])c3)c3ccccc32)nc2ccccc21.[Na+]
InChIInChI=1S/C28H28N4O3.Na/c1-19(2)14-15-30-23-11-4-3-10-22(23)29-26(30)18-32-25-13-6-5-12-24(25)31(28(32)35)17-20-8-7-9-21(16-20)27(33)34;/h3-13,16,19H,14-15,17-18H2,1-2H3,(H,33,34);/q;+1/p-1
InChIKeyQRELRKHTLKWASY-UHFFFAOYSA-M
MW490.54 g/mol
LogP0.66
Rot. Bonds8

About sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate

sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate (PubChem CID 23551439) has the molecular formula C28H27N4NaO3 and a molecular weight of 490.54 g/mol. Its IUPAC name is sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namesodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
PubChem CID23551439
Molecular FormulaC28H27N4NaO3
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Namesodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
SMILESCC(C)CCn1c(Cn2c(=O)n(Cc3cccc(C(=O)[O-])c3)c3ccccc32)nc2ccccc21.[Na+]
InChIInChI=1S/C28H28N4O3.Na/c1-19(2)14-15-30-23-11-4-3-10-22(23)29-26(30)18-32-25-13-6-5-12-24(25)31(28(32)35)17-20-8-7-9-21(16-20)27(33)34;/h3-13,16,19H,14-15,17-18H2,1-2H3,(H,33,34);/q;+1/p-1
InChIKeyQRELRKHTLKWASY-UHFFFAOYSA-M
XLogP0.66
TPSA84.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551558
6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 15956454
dimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate
CID 59032628
1-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxamide
CID 20814021
1-benzyl-4-methyl-5-[(Z)-2-(methylamino)ethenyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]imidazol-2-one
CID 142101813
N,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide
CID 11396573
3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144550
N-benzyl-2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxo-3H-indol-3-yl]acetamide
CID 23517197
N-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylpropanamide
CID 16970595
methyl 3-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate
CID 10204393
4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide
CID 23551468
1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one
CID 23551428

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
The IUPAC name of sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate (CID 23551439) is sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate is CC(C)CCn1c(Cn2c(=O)n(Cc3cccc(C(=O)[O-])c3)c3ccccc32)nc2ccccc21.[Na+].
What is the InChIKey of sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
The InChIKey is QRELRKHTLKWASY-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28N4O3.Na/c1-19(2)14-15-30-23-11-4-3-10-22(23)29-26(30)18-32-25-13-6-5-12-24(25)31(28(32)35)17-20-8-7-9-21(16-20)27(33)34;/h3-13,16,19H,14-15,17-18H2,1-2H3,(H,33,34);/q;+1/p-1.
What are the key properties of sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate has a molecular weight of 490.54 g/mol, XLogP of 0.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 23551439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).