2-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

C24H30N5+ — CID 6985814

IUPAC2-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCc1ccc([C@@H](c2nnnn2C2CCCCC2)[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H29N5/c1-18-11-13-20(14-12-18)23(28-16-15-19-7-5-6-8-21(19)17-28)24-25-26-27-29(24)22-9-3-2-4-10-22/h5-8,11-14,22-23H,2-4,9-10,15-17H2,1H3/p+1/t23-/m0/s1
InChIKeyCUCKJLMFPYEEGR-QHCPKHFHSA-O
MW388.54 g/mol
LogP3.22
Rot. Bonds4

About 2-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

2-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 6985814) has the molecular formula C24H30N5+ and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID6985814
Molecular FormulaC24H30N5+
Molecular Weight388.54 g/mol
Exact Mass388.25
IUPAC Name2-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCc1ccc([C@@H](c2nnnn2C2CCCCC2)[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H29N5/c1-18-11-13-20(14-12-18)23(28-16-15-19-7-5-6-8-21(19)17-28)24-25-26-27-29(24)22-9-3-2-4-10-22/h5-8,11-14,22-23H,2-4,9-10,15-17H2,1H3/p+1/t23-/m0/s1
InChIKeyCUCKJLMFPYEEGR-QHCPKHFHSA-O
XLogP3.22
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Related Compounds

2-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7382959
2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7382981
2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7383032
1-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382838
1-[(R)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382839
1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine-1,4-diium
CID 7383044
1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382841
1-cyclohexyl-5-[(R)-(4-fluorophenyl)-pyrrolidin-1-ium-1-ylmethyl]tetrazole
CID 7125336
1-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperidin-1-ium
CID 7242468
1-[(R)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-methylpiperazine-1,4-diium
CID 7383139
4-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-N,N-dimethylaniline
CID 7383081
1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
CID 7383831

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of 2-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 6985814) is 2-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 2-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is Cc1ccc([C@@H](c2nnnn2C2CCCCC2)[NH+]2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is CUCKJLMFPYEEGR-QHCPKHFHSA-O. The full InChI is InChI=1S/C24H29N5/c1-18-11-13-20(14-12-18)23(28-16-15-19-7-5-6-8-21(19)17-28)24-25-26-27-29(24)22-9-3-2-4-10-22/h5-8,11-14,22-23H,2-4,9-10,15-17H2,1H3/p+1/t23-/m0/s1.
What are the key properties of 2-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
2-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 388.54 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 6985814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).