1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium

C20H23N6O2+ — CID 7389503

IUPAC1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
SMILESc1ccc(N2CC[NH+](Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H22N6O2/c1-2-4-17(5-3-1)25-10-8-24(9-11-25)14-20-21-22-23-26(20)13-16-6-7-18-19(12-16)28-15-27-18/h1-7,12H,8-11,13-15H2/p+1
InChIKeyDSYHUYGTOPGAQH-UHFFFAOYSA-O
MW379.44 g/mol
LogP0.36
Rot. Bonds5

About 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium

1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium (PubChem CID 7389503) has the molecular formula C20H23N6O2+ and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
PubChem CID7389503
Molecular FormulaC20H23N6O2+
Molecular Weight379.44 g/mol
Exact Mass379.19
IUPAC Name1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
SMILESc1ccc(N2CC[NH+](Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H22N6O2/c1-2-4-17(5-3-1)25-10-8-24(9-11-25)14-20-21-22-23-26(20)13-16-6-7-18-19(12-16)28-15-27-18/h1-7,12H,8-11,13-15H2/p+1
InChIKeyDSYHUYGTOPGAQH-UHFFFAOYSA-O
XLogP0.36
TPSA69.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7389520
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 857816
1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 4753659
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 6986145
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346761
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
(1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 8005106
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine
CID 1447514
1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium
CID 7389278
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium
CID 7389494
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium
CID 3439858
1-benzhydryl-4-[(1-benzyltetrazol-5-yl)methyl]piperazine-1,4-diium
CID 7396337

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium (CID 7389503) is 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium is c1ccc(N2CC[NH+](Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium?
The InChIKey is DSYHUYGTOPGAQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N6O2/c1-2-4-17(5-3-1)25-10-8-24(9-11-25)14-20-21-22-23-26(20)13-16-6-7-18-19(12-16)28-15-27-18/h1-7,12H,8-11,13-15H2/p+1.
What are the key properties of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium?
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium has a molecular weight of 379.44 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium is sourced from PubChem (CID 7389503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).