1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium

C20H31N6O+ — CID 7388793

IUPAC1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium
SMILESCCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H30N6O/c1-2-7-19(20-21-22-23-26(20)16-18-10-6-15-27-18)25-13-11-24(12-14-25)17-8-4-3-5-9-17/h3-5,8-9,18-19H,2,6-7,10-16H2,1H3/p+1/t18-,19-/m0/s1
InChIKeyYTMVMNAFXNQTGJ-OALUTQOASA-O
MW371.51 g/mol
LogP1.10
Rot. Bonds7

About 1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium

1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium (PubChem CID 7388793) has the molecular formula C20H31N6O+ and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium
PubChem CID7388793
Molecular FormulaC20H31N6O+
Molecular Weight371.51 g/mol
Exact Mass371.26
IUPAC Name1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium
SMILESCCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H30N6O/c1-2-7-19(20-21-22-23-26(20)16-18-10-6-15-27-18)25-13-11-24(12-14-25)17-8-4-3-5-9-17/h3-5,8-9,18-19H,2,6-7,10-16H2,1H3/p+1/t18-,19-/m0/s1
InChIKeyYTMVMNAFXNQTGJ-OALUTQOASA-O
XLogP1.10
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium with MolForge

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Related Compounds

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-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium
CID 7388917
1-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium
CID 7388741
1-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
CID 7389080
1-(4-methoxyphenyl)-4-[(1R)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium
CID 7388995
1-(2-methoxyphenyl)-4-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium
CID 7388733
1-(2-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium
CID 7388727
1-(5-chloro-2-methylphenyl)-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium
CID 7098061
1-[(1S)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 7388858
1-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 7388864
1-methyl-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine-1,4-diium
CID 7391874
1-cyclopentyl-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine-1,4-diium
CID 7391894

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium?
The IUPAC name of 1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium (CID 7388793) is 1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium.
What is the SMILES notation for 1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium?
The canonical SMILES for 1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium is CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium?
The InChIKey is YTMVMNAFXNQTGJ-OALUTQOASA-O. The full InChI is InChI=1S/C20H30N6O/c1-2-7-19(20-21-22-23-26(20)16-18-10-6-15-27-18)25-13-11-24(12-14-25)17-8-4-3-5-9-17/h3-5,8-9,18-19H,2,6-7,10-16H2,1H3/p+1/t18-,19-/m0/s1.
What are the key properties of 1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium?
1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium has a molecular weight of 371.51 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium is sourced from PubChem (CID 7388793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).