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

C22H27ClN5+ — CID 7383012

IUPAC2-[(R)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCC(C)(C)n1nnnc1[C@@H](c1ccc(Cl)cc1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C22H26ClN5/c1-4-22(2,3)28-21(24-25-26-28)20(17-9-11-19(23)12-10-17)27-14-13-16-7-5-6-8-18(16)15-27/h5-12,20H,4,13-15H2,1-3H3/p+1/t20-/m1/s1
InChIKeyDTIUACGNDIJLIZ-HXUWFJFHSA-O
MW396.95 g/mol
LogP3.20
Rot. Bonds5

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

2-[(R)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 7383012) has the molecular formula C22H27ClN5+ and a molecular weight of 396.95 g/mol. Its IUPAC name is 2-[(R)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(R)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID7383012
Molecular FormulaC22H27ClN5+
Molecular Weight396.95 g/mol
Exact Mass396.19
IUPAC Name2-[(R)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCC(C)(C)n1nnnc1[C@@H](c1ccc(Cl)cc1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C22H26ClN5/c1-4-22(2,3)28-21(24-25-26-28)20(17-9-11-19(23)12-10-17)27-14-13-16-7-5-6-8-18(16)15-27/h5-12,20H,4,13-15H2,1-3H3/p+1/t20-/m1/s1
InChIKeyDTIUACGNDIJLIZ-HXUWFJFHSA-O
XLogP3.20
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.95
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol
CID 6985812
2-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6985683
2-[(R)-(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7382999
2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7382947
1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
CID 7387983
1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium
CID 7387964
2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7383032
1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391332
1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
CID 7388037
1-[(S)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 1433955
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperidin-1-ium
CID 7382923
1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383078

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of 2-[(R)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 7383012) is 2-[(R)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(R)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 2-[(R)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is CCC(C)(C)n1nnnc1[C@@H](c1ccc(Cl)cc1)[NH+]1CCc2ccccc2C1.
What is the InChIKey of 2-[(R)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is DTIUACGNDIJLIZ-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H26ClN5/c1-4-22(2,3)28-21(24-25-26-28)20(17-9-11-19(23)12-10-17)27-14-13-16-7-5-6-8-18(16)15-27/h5-12,20H,4,13-15H2,1-3H3/p+1/t20-/m1/s1.
What are the key properties of 2-[(R)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
2-[(R)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 396.95 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 7383012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).