1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-ethylpiperazine-1,4-diium

C16H32N6+2 — CID 7383726

IUPAC1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-ethylpiperazine-1,4-diium
SMILESCCC[C@@H](c1nnnn1C1CCCC1)[NH+]1CC[NH+](CC)CC1
InChIInChI=1S/C16H30N6/c1-3-7-15(21-12-10-20(4-2)11-13-21)16-17-18-19-22(16)14-8-5-6-9-14/h14-15H,3-13H2,1-2H3/p+2/t15-/m0/s1
InChIKeyLOODVCQLLHNYLQ-HNNXBMFYSA-P
MW308.47 g/mol
LogP-0.57
Rot. Bonds6

About 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-ethylpiperazine-1,4-diium

1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-ethylpiperazine-1,4-diium (PubChem CID 7383726) has the molecular formula C16H32N6+2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-ethylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-ethylpiperazine-1,4-diium
PubChem CID7383726
Molecular FormulaC16H32N6+2
Molecular Weight308.47 g/mol
Exact Mass308.27
IUPAC Name1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-ethylpiperazine-1,4-diium
SMILESCCC[C@@H](c1nnnn1C1CCCC1)[NH+]1CC[NH+](CC)CC1
InChIInChI=1S/C16H30N6/c1-3-7-15(21-12-10-20(4-2)11-13-21)16-17-18-19-22(16)14-8-5-6-9-14/h14-15H,3-13H2,1-2H3/p+2/t15-/m0/s1
InChIKeyLOODVCQLLHNYLQ-HNNXBMFYSA-P
XLogP-0.57
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-ethylpiperazine-1,4-diium?
The IUPAC name of 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-ethylpiperazine-1,4-diium (CID 7383726) is 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-ethylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-ethylpiperazine-1,4-diium?
The canonical SMILES for 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-ethylpiperazine-1,4-diium is CCC[C@@H](c1nnnn1C1CCCC1)[NH+]1CC[NH+](CC)CC1.
What is the InChIKey of 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-ethylpiperazine-1,4-diium?
The InChIKey is LOODVCQLLHNYLQ-HNNXBMFYSA-P. The full InChI is InChI=1S/C16H30N6/c1-3-7-15(21-12-10-20(4-2)11-13-21)16-17-18-19-22(16)14-8-5-6-9-14/h14-15H,3-13H2,1-2H3/p+2/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-ethylpiperazine-1,4-diium?
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-ethylpiperazine-1,4-diium has a molecular weight of 308.47 g/mol, XLogP of -0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-ethylpiperazine-1,4-diium is sourced from PubChem (CID 7383726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).