1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium

C23H30N6O2+2 — CID 7389494

IUPAC1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium
SMILESCCC[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)[NH+]1CC[NH+](c2ccccc2)CC1
InChIInChI=1S/C23H28N6O2/c1-2-6-20(28-13-11-27(12-14-28)19-7-4-3-5-8-19)23-24-25-26-29(23)16-18-9-10-21-22(15-18)31-17-30-21/h3-5,7-10,15,20H,2,6,11-14,16-17H2,1H3/p+2/t20-/m1/s1
InChIKeyLQZUDICJWOKUNR-HXUWFJFHSA-P
MW422.53 g/mol
LogP0.41
Rot. Bonds7

About 1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium

1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium (PubChem CID 7389494) has the molecular formula C23H30N6O2+2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium
PubChem CID7389494
Molecular FormulaC23H30N6O2+2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium
SMILESCCC[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)[NH+]1CC[NH+](c2ccccc2)CC1
InChIInChI=1S/C23H28N6O2/c1-2-6-20(28-13-11-27(12-14-28)19-7-4-3-5-8-19)23-24-25-26-29(23)16-18-9-10-21-22(15-18)31-17-30-21/h3-5,7-10,15,20H,2,6,11-14,16-17H2,1H3/p+2/t20-/m1/s1
InChIKeyLQZUDICJWOKUNR-HXUWFJFHSA-P
XLogP0.41
TPSA70.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium with MolForge

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Related Compounds

1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]pentyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7396975
1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium
CID 7388191
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 6986154
1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium
CID 7396499
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 6986145
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 7397015
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine
CID 1447418
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride
CID 53350700
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine
CID 1447600
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-ethylpiperazine
CID 1447498
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-(2,5-dimethylphenyl)piperazine
CID 43812365
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
CID 3209689

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium?
The IUPAC name of 1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium (CID 7389494) is 1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium?
The canonical SMILES for 1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium is CCC[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)[NH+]1CC[NH+](c2ccccc2)CC1.
What is the InChIKey of 1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium?
The InChIKey is LQZUDICJWOKUNR-HXUWFJFHSA-P. The full InChI is InChI=1S/C23H28N6O2/c1-2-6-20(28-13-11-27(12-14-28)19-7-4-3-5-8-19)23-24-25-26-29(23)16-18-9-10-21-22(15-18)31-17-30-21/h3-5,7-10,15,20H,2,6,11-14,16-17H2,1H3/p+2/t20-/m1/s1.
What are the key properties of 1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium?
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium has a molecular weight of 422.53 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium is sourced from PubChem (CID 7389494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).