1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium

C18H30N6O+2 — CID 7388191

IUPAC1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium
SMILESCCC[C@@H](c1nnnn1CCOC)[NH+]1CC[NH+](c2ccccc2)CC1
InChIInChI=1S/C18H28N6O/c1-3-7-17(18-19-20-21-24(18)14-15-25-2)23-12-10-22(11-13-23)16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-15H2,1-2H3/p+2/t17-/m0/s1
InChIKeyBGDYQVPYVPSOON-KRWDZBQOSA-P
MW346.48 g/mol
LogP-0.72
Rot. Bonds8

About 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium

1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium (PubChem CID 7388191) has the molecular formula C18H30N6O+2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium
PubChem CID7388191
Molecular FormulaC18H30N6O+2
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium
SMILESCCC[C@@H](c1nnnn1CCOC)[NH+]1CC[NH+](c2ccccc2)CC1
InChIInChI=1S/C18H28N6O/c1-3-7-17(18-19-20-21-24(18)14-15-25-2)23-12-10-22(11-13-23)16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-15H2,1-2H3/p+2/t17-/m0/s1
InChIKeyBGDYQVPYVPSOON-KRWDZBQOSA-P
XLogP-0.72
TPSA61.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-phenylpiperazine-1,4-diium
CID 7388321
1-cyclopentyl-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine-1,4-diium
CID 7391463
1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazin-4-ium
CID 7388167
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium
CID 7389494
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[(2-methoxyphenyl)methyl]piperazine-1,4-diium
CID 7391433
1-benzhydryl-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine
CID 51625660
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7388089
1-cyclopentyl-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1,4-diium
CID 7391551
1-[(R)-(2-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7391705
1-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]-4-phenylpiperazin-1-ium
CID 7388793
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391555
1-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-propylpiperazine-1,4-diium
CID 7140536

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium?
The IUPAC name of 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium (CID 7388191) is 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium?
The canonical SMILES for 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium is CCC[C@@H](c1nnnn1CCOC)[NH+]1CC[NH+](c2ccccc2)CC1.
What is the InChIKey of 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium?
The InChIKey is BGDYQVPYVPSOON-KRWDZBQOSA-P. The full InChI is InChI=1S/C18H28N6O/c1-3-7-17(18-19-20-21-24(18)14-15-25-2)23-12-10-22(11-13-23)16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-15H2,1-2H3/p+2/t17-/m0/s1.
What are the key properties of 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium?
1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium has a molecular weight of 346.48 g/mol, XLogP of -0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium is sourced from PubChem (CID 7388191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).