1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium

C14H28N6O+2 — CID 7391796

IUPAC1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium
SMILESCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C14H26N6O/c1-3-13(19-8-6-18(2)7-9-19)14-15-16-17-20(14)11-12-5-4-10-21-12/h12-13H,3-11H2,1-2H3/p+2/t12-,13-/m0/s1
InChIKeyJRXNPQAWVXIFLK-STQMWFEESA-P
MW296.42 g/mol
LogP-2.28
Rot. Bonds5

About 1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium

1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium (PubChem CID 7391796) has the molecular formula C14H28N6O+2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium
PubChem CID7391796
Molecular FormulaC14H28N6O+2
Molecular Weight296.42 g/mol
Exact Mass296.23
IUPAC Name1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium
SMILESCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C14H26N6O/c1-3-13(19-8-6-18(2)7-9-19)14-15-16-17-20(14)11-12-5-4-10-21-12/h12-13H,3-11H2,1-2H3/p+2/t12-,13-/m0/s1
InChIKeyJRXNPQAWVXIFLK-STQMWFEESA-P
XLogP-2.28
TPSA61.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 5-2.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium with MolForge

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Related Compounds

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
1-(4-methoxyphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazin-4-ium
CID 7388741
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-cyclopentyl-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine-1,4-diium
CID 7391894
1-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7396157
5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole
CID 103084369
1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium
CID 7388793
1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium
CID 7388779
1-benzyl-4-[(1S)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine-1,4-diium
CID 7391920
1-[1-(oxan-2-ylmethyl)tetrazol-5-yl]ethanamine
CID 103085687

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium?
The IUPAC name of 1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium (CID 7391796) is 1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium.
What is the SMILES notation for 1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium?
The canonical SMILES for 1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium is CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium?
The InChIKey is JRXNPQAWVXIFLK-STQMWFEESA-P. The full InChI is InChI=1S/C14H26N6O/c1-3-13(19-8-6-18(2)7-9-19)14-15-16-17-20(14)11-12-5-4-10-21-12/h12-13H,3-11H2,1-2H3/p+2/t12-,13-/m0/s1.
What are the key properties of 1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium?
1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium has a molecular weight of 296.42 g/mol, XLogP of -2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium is sourced from PubChem (CID 7391796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).