potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ide-4-carbaldehyde

C22H22ClKN6O — CID 23720940

IUPACpotassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ide-4-carbaldehyde
SMILESCCCCC1[N-]C(Cl)=C(C=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.[K+]
InChIInChI=1S/C22H23ClN6O.K/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22;/h4-7,9-12,14,20H,2-3,8,13H2,1H3,(H2,24,25,26,27,28,30);/q;+1/p-1
InChIKeyBWBSHTGVBZFIAV-UHFFFAOYSA-M
MW461.01 g/mol
LogP1.85
Rot. Bonds8

About potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ide-4-carbaldehyde

potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ide-4-carbaldehyde (PubChem CID 23720940) has the molecular formula C22H22ClKN6O and a molecular weight of 461.01 g/mol. Its IUPAC name is potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ide-4-carbaldehyde.

Molecular Properties

Compound Namepotassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ide-4-carbaldehyde
PubChem CID23720940
Molecular FormulaC22H22ClKN6O
Molecular Weight461.01 g/mol
Exact Mass460.12
IUPAC Namepotassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ide-4-carbaldehyde
SMILESCCCCC1[N-]C(Cl)=C(C=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.[K+]
InChIInChI=1S/C22H23ClN6O.K/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22;/h4-7,9-12,14,20H,2-3,8,13H2,1H3,(H2,24,25,26,27,28,30);/q;+1/p-1
InChIKeyBWBSHTGVBZFIAV-UHFFFAOYSA-M
XLogP1.85
TPSA88.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1,4-dibutyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazolidin-2-one
CID 70234168
2-butyl-5-phenylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
CID 18962501
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
5-[2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 14987334
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde;[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 167599021
1-[1-[(E)-but-2-enyl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 19750382
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carbaldehyde
CID 139628404
5-pentyl-3-propan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrole-2-carbaldehyde
CID 87130790
[2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]methanol
CID 67756712
potassium [2-butyl-5-chloro-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanolate
CID 91993109
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745

Frequently Asked Questions

What is the IUPAC name of potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ide-4-carbaldehyde?
The IUPAC name of potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ide-4-carbaldehyde (CID 23720940) is potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ide-4-carbaldehyde.
What is the SMILES notation for potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ide-4-carbaldehyde?
The canonical SMILES for potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ide-4-carbaldehyde is CCCCC1[N-]C(Cl)=C(C=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.[K+].
What is the InChIKey of potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ide-4-carbaldehyde?
The InChIKey is BWBSHTGVBZFIAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23ClN6O.K/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22;/h4-7,9-12,14,20H,2-3,8,13H2,1H3,(H2,24,25,26,27,28,30);/q;+1/p-1.
What are the key properties of potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ide-4-carbaldehyde?
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ide-4-carbaldehyde has a molecular weight of 461.01 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-ide-4-carbaldehyde is sourced from PubChem (CID 23720940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).