2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

C26H28N5+ — CID 7383032

IUPAC2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCc1ccc([C@H](c2nnnn2CCc2ccccc2)[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H27N5/c1-20-11-13-23(14-12-20)25(30-17-16-22-9-5-6-10-24(22)19-30)26-27-28-29-31(26)18-15-21-7-3-2-4-8-21/h2-14,25H,15-19H2,1H3/p+1/t25-/m1/s1
InChIKeyHCUPAKSFQPSIHU-RUZDIDTESA-O
MW410.55 g/mol
LogP2.95
Rot. Bonds6

About 2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 7383032) has the molecular formula C26H28N5+ and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID7383032
Molecular FormulaC26H28N5+
Molecular Weight410.55 g/mol
Exact Mass410.23
IUPAC Name2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCc1ccc([C@H](c2nnnn2CCc2ccccc2)[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H27N5/c1-20-11-13-23(14-12-20)25(30-17-16-22-9-5-6-10-24(22)19-30)26-27-28-29-31(26)18-15-21-7-3-2-4-8-21/h2-14,25H,15-19H2,1H3/p+1/t25-/m1/s1
InChIKeyHCUPAKSFQPSIHU-RUZDIDTESA-O
XLogP2.95
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Related Compounds

1-methyl-4-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium
CID 7383165
2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7382947
1-cyclopentyl-4-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium
CID 7397408
2-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6985814
2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7382983
4-[(S)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium
CID 7390819
2-methoxy-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol
CID 7227021
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985792
4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol
CID 6985812
2-[(R)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7383012
4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]morpholine;hydrochloride
CID 171668621
4-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]thiomorpholin-4-ium
CID 7390833

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of 2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 7383032) is 2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is Cc1ccc([C@H](c2nnnn2CCc2ccccc2)[NH+]2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is HCUPAKSFQPSIHU-RUZDIDTESA-O. The full InChI is InChI=1S/C26H27N5/c1-20-11-13-23(14-12-20)25(30-17-16-22-9-5-6-10-24(22)19-30)26-27-28-29-31(26)18-15-21-7-3-2-4-8-21/h2-14,25H,15-19H2,1H3/p+1/t25-/m1/s1.
What are the key properties of 2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 410.55 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 7383032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).