2-[1-methyl-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,6-dihydro-2H-purin-1-ium-1-yl]ethanol

C27H35N8O+ — CID 88503469

IUPAC2-[1-methyl-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,6-dihydro-2H-purin-1-ium-1-yl]ethanol
SMILESCCCCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C[N+](C)(CCO)CN2
InChIInChI=1S/C27H35N8O/c1-3-4-5-10-25-29-27-24(18-35(2,15-16-36)19-28-27)34(25)17-20-11-13-21(14-12-20)22-8-6-7-9-23(22)26-30-32-33-31-26/h6-9,11-14,28,36H,3-5,10,15-19H2,1-2H3,(H,30,31,32,33)/q+1
InChIKeyAOULEFARIGDJEO-UHFFFAOYSA-N
MW487.63 g/mol
LogP3.83
Rot. Bonds10

About 2-[1-methyl-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,6-dihydro-2H-purin-1-ium-1-yl]ethanol

2-[1-methyl-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,6-dihydro-2H-purin-1-ium-1-yl]ethanol (PubChem CID 88503469) has the molecular formula C27H35N8O+ and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-[1-methyl-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,6-dihydro-2H-purin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[1-methyl-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,6-dihydro-2H-purin-1-ium-1-yl]ethanol
PubChem CID88503469
Molecular FormulaC27H35N8O+
Molecular Weight487.63 g/mol
Exact Mass487.29
IUPAC Name2-[1-methyl-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,6-dihydro-2H-purin-1-ium-1-yl]ethanol
SMILESCCCCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C[N+](C)(CCO)CN2
InChIInChI=1S/C27H35N8O/c1-3-4-5-10-25-29-27-24(18-35(2,15-16-36)19-28-27)34(25)17-20-11-13-21(14-12-20)22-8-6-7-9-23(22)26-30-32-33-31-26/h6-9,11-14,28,36H,3-5,10,15-19H2,1-2H3,(H,30,31,32,33)/q+1
InChIKeyAOULEFARIGDJEO-UHFFFAOYSA-N
XLogP3.83
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110
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-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanolate
CID 91993109
5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903608
5-[2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903551
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54039570
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanimine
CID 123138482
[5-butyl-4-chloro-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-yl]methanol
CID 70684421
1-(cyclopropylmethyl)-8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine
CID 67911867

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,6-dihydro-2H-purin-1-ium-1-yl]ethanol?
The IUPAC name of 2-[1-methyl-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,6-dihydro-2H-purin-1-ium-1-yl]ethanol (CID 88503469) is 2-[1-methyl-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,6-dihydro-2H-purin-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[1-methyl-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,6-dihydro-2H-purin-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[1-methyl-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,6-dihydro-2H-purin-1-ium-1-yl]ethanol is CCCCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C[N+](C)(CCO)CN2.
What is the InChIKey of 2-[1-methyl-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,6-dihydro-2H-purin-1-ium-1-yl]ethanol?
The InChIKey is AOULEFARIGDJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N8O/c1-3-4-5-10-25-29-27-24(18-35(2,15-16-36)19-28-27)34(25)17-20-11-13-21(14-12-20)22-8-6-7-9-23(22)26-30-32-33-31-26/h6-9,11-14,28,36H,3-5,10,15-19H2,1-2H3,(H,30,31,32,33)/q+1.
What are the key properties of 2-[1-methyl-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,6-dihydro-2H-purin-1-ium-1-yl]ethanol?
2-[1-methyl-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,6-dihydro-2H-purin-1-ium-1-yl]ethanol has a molecular weight of 487.63 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,6-dihydro-2H-purin-1-ium-1-yl]ethanol is sourced from PubChem (CID 88503469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).