1-benzyl-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine-1,4-diium

C22H36N6O+2 — CID 7391920

IUPAC1-benzyl-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine-1,4-diium
SMILESCC(C)C[C@@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H34N6O/c1-18(2)15-21(22-23-24-25-28(22)17-20-9-6-14-29-20)27-12-10-26(11-13-27)16-19-7-4-3-5-8-19/h3-5,7-8,18,20-21H,6,9-17H2,1-2H3/p+2/t20-,21+/m1/s1
InChIKeyAHWULOJENQKRJC-RTWAWAEBSA-P
MW400.57 g/mol
LogP-0.08
Rot. Bonds8

About 1-benzyl-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine-1,4-diium

1-benzyl-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine-1,4-diium (PubChem CID 7391920) has the molecular formula C22H36N6O+2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-benzyl-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzyl-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine-1,4-diium
PubChem CID7391920
Molecular FormulaC22H36N6O+2
Molecular Weight400.57 g/mol
Exact Mass400.29
IUPAC Name1-benzyl-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine-1,4-diium
SMILESCC(C)C[C@@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H34N6O/c1-18(2)15-21(22-23-24-25-28(22)17-20-9-6-14-29-20)27-12-10-26(11-13-27)16-19-7-4-3-5-8-19/h3-5,7-8,18,20-21H,6,9-17H2,1-2H3/p+2/t20-,21+/m1/s1
InChIKeyAHWULOJENQKRJC-RTWAWAEBSA-P
XLogP-0.08
TPSA61.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(1R)-3-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium
CID 7098203
1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium
CID 7388793
1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium
CID 7391796
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium
CID 7216616
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-methyl-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine-1,4-diium
CID 7391874
1-cyclohexyl-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium
CID 7391790
5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole
CID 103084369
1-(4-benzylpiperazin-4-ium-1-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
CID 9380044
1-[(1S)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 7388858

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine-1,4-diium?
The IUPAC name of 1-benzyl-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine-1,4-diium (CID 7391920) is 1-benzyl-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine-1,4-diium.
What is the SMILES notation for 1-benzyl-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine-1,4-diium?
The canonical SMILES for 1-benzyl-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine-1,4-diium is CC(C)C[C@@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine-1,4-diium?
The InChIKey is AHWULOJENQKRJC-RTWAWAEBSA-P. The full InChI is InChI=1S/C22H34N6O/c1-18(2)15-21(22-23-24-25-28(22)17-20-9-6-14-29-20)27-12-10-26(11-13-27)16-19-7-4-3-5-8-19/h3-5,7-8,18,20-21H,6,9-17H2,1-2H3/p+2/t20-,21+/m1/s1.
What are the key properties of 1-benzyl-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine-1,4-diium?
1-benzyl-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine-1,4-diium has a molecular weight of 400.57 g/mol, XLogP of -0.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine-1,4-diium is sourced from PubChem (CID 7391920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).