1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium

C17H27FN6+2 — CID 7396499

IUPAC1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium
SMILESCCC[C@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C17H25FN6/c1-3-4-16(23-11-9-22(2)10-12-23)17-19-20-21-24(17)13-14-5-7-15(18)8-6-14/h5-8,16H,3-4,9-13H2,1-2H3/p+2/t16-/m1/s1
InChIKeyMGONWCDNHUCAHL-MRXNPFEDSA-P
MW334.44 g/mol
LogP-0.89
Rot. Bonds6

About 1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium

1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium (PubChem CID 7396499) has the molecular formula C17H27FN6+2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium
PubChem CID7396499
Molecular FormulaC17H27FN6+2
Molecular Weight334.44 g/mol
Exact Mass334.23
IUPAC Name1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium
SMILESCCC[C@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C17H25FN6/c1-3-4-16(23-11-9-22(2)10-12-23)17-19-20-21-24(17)13-14-5-7-15(18)8-6-14/h5-8,16H,3-4,9-13H2,1-2H3/p+2/t16-/m1/s1
InChIKeyMGONWCDNHUCAHL-MRXNPFEDSA-P
XLogP-0.89
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383061
1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389235
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium
CID 7389494
1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396598
1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7396590
1-[(R)-(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7397233
1-[(R)-(2-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396627
1-benzyl-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]piperazine
CID 43812335
1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
CID 7389249
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]pentyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7396975
1-methyl-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine-1,4-diium
CID 7391874
(3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium
CID 7140684

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium (CID 7396499) is 1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium is CCC[C@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium?
The InChIKey is MGONWCDNHUCAHL-MRXNPFEDSA-P. The full InChI is InChI=1S/C17H25FN6/c1-3-4-16(23-11-9-22(2)10-12-23)17-19-20-21-24(17)13-14-5-7-15(18)8-6-14/h5-8,16H,3-4,9-13H2,1-2H3/p+2/t16-/m1/s1.
What are the key properties of 1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium?
1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium has a molecular weight of 334.44 g/mol, XLogP of -0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 7396499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).