5-[2-[4-[[4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2H-tetrazole bromide

C35H33BrN10 — CID 71652853

IUPAC5-[2-[4-[[4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2H-tetrazole bromide
SMILESCCCCc1c[n+](Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.[Br-]
InChIInChI=1S/C35H33N10.BrH/c1-2-3-8-29-23-44(21-25-13-17-27(18-14-25)30-9-4-6-11-32(30)34-36-40-41-37-34)24-45(29)22-26-15-19-28(20-16-26)31-10-5-7-12-33(31)35-38-42-43-39-35;/h4-7,9-20,23-24H,2-3,8,21-22H2,1H3,(H,36,37,40,41)(H,38,39,42,43);1H/q+1;/p-1
InChIKeyCGHJBWZXFDVHNV-UHFFFAOYSA-M
MW673.62 g/mol
LogP2.91
Rot. Bonds11

About 5-[2-[4-[[4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2H-tetrazole bromide

5-[2-[4-[[4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2H-tetrazole bromide (PubChem CID 71652853) has the molecular formula C35H33BrN10 and a molecular weight of 673.62 g/mol. Its IUPAC name is 5-[2-[4-[[4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2H-tetrazole bromide.

Molecular Properties

Compound Name5-[2-[4-[[4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2H-tetrazole bromide
PubChem CID71652853
Molecular FormulaC35H33BrN10
Molecular Weight673.62 g/mol
Exact Mass672.21
IUPAC Name5-[2-[4-[[4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2H-tetrazole bromide
SMILESCCCCc1c[n+](Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.[Br-]
InChIInChI=1S/C35H33N10.BrH/c1-2-3-8-29-23-44(21-25-13-17-27(18-14-25)30-9-4-6-11-32(30)34-36-40-41-37-34)24-45(29)22-26-15-19-28(20-16-26)31-10-5-7-12-33(31)35-38-42-43-39-35;/h4-7,9-20,23-24H,2-3,8,21-22H2,1H3,(H,36,37,40,41)(H,38,39,42,43);1H/q+1;/p-1
InChIKeyCGHJBWZXFDVHNV-UHFFFAOYSA-M
XLogP2.91
TPSA117.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.62
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[2-[4-[[4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2H-tetrazole bromide with MolForge

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Related Compounds

FK-739 free acid
CID 9801627
FK-739
CID 23668568
2-butyl-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-1,3-benzodiazole
CID 4286584
L 158338
CID 3036053
KR-31080
CID 9806587
2-methyl-1-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
CID 11180030
1-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
CID 11364261
3-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-1,1-diphenylurea
CID 44309903
Dipotassium;5-[2-[4-[[4-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene;bromide
CID 71653304
2-(3,5-Dibutyl-[1,2,4]triazol-1-ylmethyl)-5-[2-(1H-tetrazol-5-yl)-phenyl]-pyridine
CID 9888159
2-Butyl-6-methyl-5-phenyl-3-[[2'-(5-tetrazolyl)biphenyl-4-yl]methyl]-3H-imidazo[1,2-b][1,2,4]triazole
CID 9913391
2-Butyl-5-methyl-6-phenyl-3-[[2'-(5-tetrazolyl)biphenyl-4-yl]methyl]-3H-imidazo[1,2-b][1,2,4]triazole
CID 9982960

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2H-tetrazole bromide?
The IUPAC name of 5-[2-[4-[[4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2H-tetrazole bromide (CID 71652853) is 5-[2-[4-[[4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2H-tetrazole bromide.
What is the SMILES notation for 5-[2-[4-[[4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2H-tetrazole bromide?
The canonical SMILES for 5-[2-[4-[[4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2H-tetrazole bromide is CCCCc1c[n+](Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.[Br-].
What is the InChIKey of 5-[2-[4-[[4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2H-tetrazole bromide?
The InChIKey is CGHJBWZXFDVHNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H33N10.BrH/c1-2-3-8-29-23-44(21-25-13-17-27(18-14-25)30-9-4-6-11-32(30)34-36-40-41-37-34)24-45(29)22-26-15-19-28(20-16-26)31-10-5-7-12-33(31)35-38-42-43-39-35;/h4-7,9-20,23-24H,2-3,8,21-22H2,1H3,(H,36,37,40,41)(H,38,39,42,43);1H/q+1;/p-1.
What are the key properties of 5-[2-[4-[[4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2H-tetrazole bromide?
5-[2-[4-[[4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2H-tetrazole bromide has a molecular weight of 673.62 g/mol, XLogP of 2.91, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2H-tetrazole bromide is sourced from PubChem (CID 71652853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).