dilithium bis(2-butyl-5-chloro-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-4-yl]methyl]imidazole-4-carboxylate)

C46H40Cl2Li2N16O4 — CID 139605907

IUPACdilithium bis(2-butyl-5-chloro-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-4-yl]methyl]imidazole-4-carboxylate)
SMILESCCCCc1nc(Cl)c(C(=O)[O-])n1Cc1cccc2c1ncn2-c1ccccc1-c1nn[nH]n1.CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1cccc2c1ncn2-c1ccccc1-c1nn[nH]n1.[Li+].[Li+]
InChIInChI=1S/2C23H21ClN8O2.2Li/c2*1-2-3-11-18-26-21(24)20(23(33)34)31(18)12-14-7-6-10-17-19(14)25-13-32(17)16-9-5-4-8-15(16)22-27-29-30-28-22;;/h2*4-10,13H,2-3,11-12H2,1H3,(H,33,34)(H,27,28,29,30);;/q;;2*+1/p-2
InChIKeyBMNZIPJLXXYHNB-UHFFFAOYSA-L
MW965.72 g/mol
LogP-0.37
Rot. Bonds16

About dilithium bis(2-butyl-5-chloro-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-4-yl]methyl]imidazole-4-carboxylate)

dilithium bis(2-butyl-5-chloro-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-4-yl]methyl]imidazole-4-carboxylate) (PubChem CID 139605907) has the molecular formula C46H40Cl2Li2N16O4 and a molecular weight of 965.72 g/mol. Its IUPAC name is dilithium bis(2-butyl-5-chloro-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-4-yl]methyl]imidazole-4-carboxylate).

Molecular Properties

Compound Namedilithium bis(2-butyl-5-chloro-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-4-yl]methyl]imidazole-4-carboxylate)
PubChem CID139605907
Molecular FormulaC46H40Cl2Li2N16O4
Molecular Weight965.72 g/mol
Exact Mass964.31
IUPAC Namedilithium bis(2-butyl-5-chloro-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-4-yl]methyl]imidazole-4-carboxylate)
SMILESCCCCc1nc(Cl)c(C(=O)[O-])n1Cc1cccc2c1ncn2-c1ccccc1-c1nn[nH]n1.CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1cccc2c1ncn2-c1ccccc1-c1nn[nH]n1.[Li+].[Li+]
InChIInChI=1S/2C23H21ClN8O2.2Li/c2*1-2-3-11-18-26-21(24)20(23(33)34)31(18)12-14-7-6-10-17-19(14)25-13-32(17)16-9-5-4-8-15(16)22-27-29-30-28-22;;/h2*4-10,13H,2-3,11-12H2,1H3,(H,33,34)(H,27,28,29,30);;/q;;2*+1/p-2
InChIKeyBMNZIPJLXXYHNB-UHFFFAOYSA-L
XLogP-0.37
TPSA260.46 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.72
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze dilithium bis(2-butyl-5-chloro-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-4-yl]methyl]imidazole-4-carboxylate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-4-yl]methyl]-5-(trifluoromethyl)imidazole-4-carboxylic acid
CID 18950373
ethyl 2-butyl-5-chloro-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]imidazole-4-carboxylate
CID 11577472
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
[2-(nitrooxymethyl)phenyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11490198
2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid
CID 19925908
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
propan-2-yloxycarbonyloxymethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 24748496
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(hydroxymethyl)-1-oxidopyridin-1-ium-2-yl]methanone
CID 57378338
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(diethylaminomethyl)-1-oxidopyridin-1-ium-2-yl]methanone
CID 22914872
2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid
CID 68642037

Frequently Asked Questions

What is the IUPAC name of dilithium bis(2-butyl-5-chloro-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-4-yl]methyl]imidazole-4-carboxylate)?
The IUPAC name of dilithium bis(2-butyl-5-chloro-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-4-yl]methyl]imidazole-4-carboxylate) (CID 139605907) is dilithium bis(2-butyl-5-chloro-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-4-yl]methyl]imidazole-4-carboxylate).
What is the SMILES notation for dilithium bis(2-butyl-5-chloro-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-4-yl]methyl]imidazole-4-carboxylate)?
The canonical SMILES for dilithium bis(2-butyl-5-chloro-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-4-yl]methyl]imidazole-4-carboxylate) is CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1cccc2c1ncn2-c1ccccc1-c1nn[nH]n1.CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1cccc2c1ncn2-c1ccccc1-c1nn[nH]n1.[Li+].[Li+].
What is the InChIKey of dilithium bis(2-butyl-5-chloro-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-4-yl]methyl]imidazole-4-carboxylate)?
The InChIKey is BMNZIPJLXXYHNB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H21ClN8O2.2Li/c2*1-2-3-11-18-26-21(24)20(23(33)34)31(18)12-14-7-6-10-17-19(14)25-13-32(17)16-9-5-4-8-15(16)22-27-29-30-28-22;;/h2*4-10,13H,2-3,11-12H2,1H3,(H,33,34)(H,27,28,29,30);;/q;;2*+1/p-2.
What are the key properties of dilithium bis(2-butyl-5-chloro-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-4-yl]methyl]imidazole-4-carboxylate)?
dilithium bis(2-butyl-5-chloro-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-4-yl]methyl]imidazole-4-carboxylate) has a molecular weight of 965.72 g/mol, XLogP of -0.37, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium bis(2-butyl-5-chloro-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-4-yl]methyl]imidazole-4-carboxylate) is sourced from PubChem (CID 139605907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).