2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium

C27H28N8O — CID 15187693

IUPAC2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium
SMILESCCCCc1nc(-c2c(C)ncc(C)[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H28N8O/c1-4-5-10-25-29-24(26-19(3)28-15-18(2)35(26)36)17-34(25)16-20-11-13-21(14-12-20)22-8-6-7-9-23(22)27-30-32-33-31-27/h6-9,11-15,17H,4-5,10,16H2,1-3H3,(H,30,31,32,33)
InChIKeyLTTQZRNKDJRIPL-UHFFFAOYSA-N
MW480.58 g/mol
LogP4.43
Rot. Bonds8

About 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium

2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium (PubChem CID 15187693) has the molecular formula C27H28N8O and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium.

Molecular Properties

Compound Name2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium
PubChem CID15187693
Molecular FormulaC27H28N8O
Molecular Weight480.58 g/mol
Exact Mass480.24
IUPAC Name2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium
SMILESCCCCc1nc(-c2c(C)ncc(C)[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H28N8O/c1-4-5-10-25-29-24(26-19(3)28-15-18(2)35(26)36)17-34(25)16-20-11-13-21(14-12-20)22-8-6-7-9-23(22)27-30-32-33-31-27/h6-9,11-15,17H,4-5,10,16H2,1-3H3,(H,30,31,32,33)
InChIKeyLTTQZRNKDJRIPL-UHFFFAOYSA-N
XLogP4.43
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium
CID 67778792
2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]furan-3-carboxylic acid
CID 23363057
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
potassium [2-butyl-5-chloro-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanolate
CID 91993109
methyl 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]thiophene-3-carboxylate
CID 23363063
5-[2-[4-[(2-propyl-4-pyrrol-1-ylimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 14962848
2-butyl-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine-7-carboxylic acid
CID 24886966
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110
2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 19010870
8-butyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine
CID 67943644
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
2-butyl-5,5-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one;5,5-dimethyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one
CID 67872812

Frequently Asked Questions

What is the IUPAC name of 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium?
The IUPAC name of 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium (CID 15187693) is 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium.
What is the SMILES notation for 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium?
The canonical SMILES for 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium is CCCCc1nc(-c2c(C)ncc(C)[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium?
The InChIKey is LTTQZRNKDJRIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O/c1-4-5-10-25-29-24(26-19(3)28-15-18(2)35(26)36)17-34(25)16-20-11-13-21(14-12-20)22-8-6-7-9-23(22)27-30-32-33-31-27/h6-9,11-15,17H,4-5,10,16H2,1-3H3,(H,30,31,32,33).
What are the key properties of 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium?
2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium has a molecular weight of 480.58 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium is sourced from PubChem (CID 15187693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).