1-(4-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium

C22H35N6O2+ — CID 7388917

IUPAC1-(4-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium
SMILESCCCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H34N6O2/c1-3-4-7-21(22-23-24-25-28(22)17-20-6-5-16-30-20)27-14-12-26(13-15-27)18-8-10-19(29-2)11-9-18/h8-11,20-21H,3-7,12-17H2,1-2H3/p+1/t20-,21-/m0/s1
InChIKeyPQACPFBLDFRJOQ-SFTDATJTSA-O
MW415.56 g/mol
LogP1.50
Rot. Bonds9

About 1-(4-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium

1-(4-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium (PubChem CID 7388917) has the molecular formula C22H35N6O2+ and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium
PubChem CID7388917
Molecular FormulaC22H35N6O2+
Molecular Weight415.56 g/mol
Exact Mass415.28
IUPAC Name1-(4-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium
SMILESCCCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H34N6O2/c1-3-4-7-21(22-23-24-25-28(22)17-20-6-5-16-30-20)27-14-12-26(13-15-27)18-8-10-19(29-2)11-9-18/h8-11,20-21H,3-7,12-17H2,1-2H3/p+1/t20-,21-/m0/s1
InChIKeyPQACPFBLDFRJOQ-SFTDATJTSA-O
XLogP1.50
TPSA69.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium
CID 7388741
1-(4-methoxyphenyl)-4-[(1R)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium
CID 7388995
1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium
CID 7388793
1-methyl-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine-1,4-diium
CID 7391874
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)-1-(1-cyclopentyltetrazol-5-yl)pentyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383783
1-cyclopentyl-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine-1,4-diium
CID 7391894
1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium
CID 7388779
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-[(3,4-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
CID 3209594
1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389235

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium?
The IUPAC name of 1-(4-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium (CID 7388917) is 1-(4-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium is CCCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium?
The InChIKey is PQACPFBLDFRJOQ-SFTDATJTSA-O. The full InChI is InChI=1S/C22H34N6O2/c1-3-4-7-21(22-23-24-25-28(22)17-20-6-5-16-30-20)27-14-12-26(13-15-27)18-8-10-19(29-2)11-9-18/h8-11,20-21H,3-7,12-17H2,1-2H3/p+1/t20-,21-/m0/s1.
What are the key properties of 1-(4-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium?
1-(4-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium has a molecular weight of 415.56 g/mol, XLogP of 1.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium is sourced from PubChem (CID 7388917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).