dibenzyl-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methylpropyl]azanium

C27H32N5+ — CID 7073477

IUPACdibenzyl-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methylpropyl]azanium
SMILESCc1cccc(C)c1-n1nnnc1[C@H](C(C)C)[NH+](Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H31N5/c1-20(2)25(27-28-29-30-32(27)26-21(3)12-11-13-22(26)4)31(18-23-14-7-5-8-15-23)19-24-16-9-6-10-17-24/h5-17,20,25H,18-19H2,1-4H3/p+1/t25-/m0/s1
InChIKeyDMEMYLLRKCXLBX-VWLOTQADSA-O
MW426.59 g/mol
LogP4.26
Rot. Bonds8

About dibenzyl-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methylpropyl]azanium

dibenzyl-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methylpropyl]azanium (PubChem CID 7073477) has the molecular formula C27H32N5+ and a molecular weight of 426.59 g/mol. Its IUPAC name is dibenzyl-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methylpropyl]azanium.

Molecular Properties

Compound Namedibenzyl-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methylpropyl]azanium
PubChem CID7073477
Molecular FormulaC27H32N5+
Molecular Weight426.59 g/mol
Exact Mass426.27
IUPAC Namedibenzyl-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methylpropyl]azanium
SMILESCc1cccc(C)c1-n1nnnc1[C@H](C(C)C)[NH+](Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H31N5/c1-20(2)25(27-28-29-30-32(27)26-21(3)12-11-13-22(26)4)31(18-23-14-7-5-8-15-23)19-24-16-9-6-10-17-24/h5-17,20,25H,18-19H2,1-4H3/p+1/t25-/m0/s1
InChIKeyDMEMYLLRKCXLBX-VWLOTQADSA-O
XLogP4.26
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze dibenzyl-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methylpropyl]azanium with MolForge

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Related Compounds

[(1R)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylbutyl]-dimethylazanium
CID 7073073
benzyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-fluorophenyl)methyl]azanium
CID 7140978
benzyl-ethyl-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]azanium
CID 7140457
benzyl-[(2-chlorophenyl)methyl]-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]azanium
CID 7140928
4-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-methylbutyl]morpholine
CID 3840584
4-[dimethylamino-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline
CID 4610695
N,N-dibenzyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propan-2-amine
CID 3115374
[1-(2,6-dimethylphenyl)tetrazol-5-yl]methanamine
CID 62736812
N-[1-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103084748
1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole
CID 47110053
N-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-2-methoxyaniline
CID 7637503
1-benzyl-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-N-ethylpyrrolidin-3-amine
CID 11656699

Frequently Asked Questions

What is the IUPAC name of dibenzyl-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methylpropyl]azanium?
The IUPAC name of dibenzyl-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methylpropyl]azanium (CID 7073477) is dibenzyl-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methylpropyl]azanium.
What is the SMILES notation for dibenzyl-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methylpropyl]azanium?
The canonical SMILES for dibenzyl-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methylpropyl]azanium is Cc1cccc(C)c1-n1nnnc1[C@H](C(C)C)[NH+](Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of dibenzyl-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methylpropyl]azanium?
The InChIKey is DMEMYLLRKCXLBX-VWLOTQADSA-O. The full InChI is InChI=1S/C27H31N5/c1-20(2)25(27-28-29-30-32(27)26-21(3)12-11-13-22(26)4)31(18-23-14-7-5-8-15-23)19-24-16-9-6-10-17-24/h5-17,20,25H,18-19H2,1-4H3/p+1/t25-/m0/s1.
What are the key properties of dibenzyl-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methylpropyl]azanium?
dibenzyl-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methylpropyl]azanium has a molecular weight of 426.59 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methylpropyl]azanium is sourced from PubChem (CID 7073477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).