1-(5-chloro-2-methylphenyl)-4-[(1R)-3-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium

C22H34ClN6O+ — CID 7098203

IUPAC1-(5-chloro-2-methylphenyl)-4-[(1R)-3-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium
SMILESCc1ccc(Cl)cc1N1CC[NH+]([C@H](CC(C)C)c2nnnn2C[C@@H]2CCCO2)CC1
InChIInChI=1S/C22H33ClN6O/c1-16(2)13-21(22-24-25-26-29(22)15-19-5-4-12-30-19)28-10-8-27(9-11-28)20-14-18(23)7-6-17(20)3/h6-7,14,16,19,21H,4-5,8-13,15H2,1-3H3/p+1/t19-,21+/m0/s1
InChIKeyHFDGPYOTOPHQJX-PZJWPPBQSA-O
MW434.01 g/mol
LogP2.31
Rot. Bonds7

About 1-(5-chloro-2-methylphenyl)-4-[(1R)-3-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium

1-(5-chloro-2-methylphenyl)-4-[(1R)-3-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium (PubChem CID 7098203) has the molecular formula C22H34ClN6O+ and a molecular weight of 434.01 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[(1R)-3-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-[(1R)-3-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium
PubChem CID7098203
Molecular FormulaC22H34ClN6O+
Molecular Weight434.01 g/mol
Exact Mass433.25
IUPAC Name1-(5-chloro-2-methylphenyl)-4-[(1R)-3-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium
SMILESCc1ccc(Cl)cc1N1CC[NH+]([C@H](CC(C)C)c2nnnn2C[C@@H]2CCCO2)CC1
InChIInChI=1S/C22H33ClN6O/c1-16(2)13-21(22-24-25-26-29(22)15-19-5-4-12-30-19)28-10-8-27(9-11-28)20-14-18(23)7-6-17(20)3/h6-7,14,16,19,21H,4-5,8-13,15H2,1-3H3/p+1/t19-,21+/m0/s1
InChIKeyHFDGPYOTOPHQJX-PZJWPPBQSA-O
XLogP2.31
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.01
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chloro-2-methylphenyl)-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium
CID 7098061
1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium
CID 7388779
1-(4-methoxyphenyl)-4-[(1R)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium
CID 7388995
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine
CID 7098056
1-benzyl-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine-1,4-diium
CID 7391920
1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium
CID 7388793
1-(2-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium
CID 7388727
1-(2-methoxyphenyl)-4-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium
CID 7388733
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium
CID 7388093
1-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium
CID 7388741
3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1158407
1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium
CID 7391796

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[(1R)-3-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[(1R)-3-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium (CID 7098203) is 1-(5-chloro-2-methylphenyl)-4-[(1R)-3-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[(1R)-3-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[(1R)-3-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium is Cc1ccc(Cl)cc1N1CC[NH+]([C@H](CC(C)C)c2nnnn2C[C@@H]2CCCO2)CC1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-[(1R)-3-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium?
The InChIKey is HFDGPYOTOPHQJX-PZJWPPBQSA-O. The full InChI is InChI=1S/C22H33ClN6O/c1-16(2)13-21(22-24-25-26-29(22)15-19-5-4-12-30-19)28-10-8-27(9-11-28)20-14-18(23)7-6-17(20)3/h6-7,14,16,19,21H,4-5,8-13,15H2,1-3H3/p+1/t19-,21+/m0/s1.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[(1R)-3-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium?
1-(5-chloro-2-methylphenyl)-4-[(1R)-3-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium has a molecular weight of 434.01 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-[(1R)-3-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium is sourced from PubChem (CID 7098203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).