1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium

C20H32N6O3+2 — CID 7391473

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium
SMILESCOCCn1nnnc1[C@@H](C(C)C)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H30N6O3/c1-15(2)19(20-21-22-23-26(20)10-11-27-3)25-8-6-24(7-9-25)13-16-4-5-17-18(12-16)29-14-28-17/h4-5,12,15,19H,6-11,13-14H2,1-3H3/p+2/t19-/m1/s1
InChIKeyHCYFCKGVMFAUTM-LJQANCHMSA-P
MW404.52 g/mol
LogP-1.27
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium

1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium (PubChem CID 7391473) has the molecular formula C20H32N6O3+2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium
PubChem CID7391473
Molecular FormulaC20H32N6O3+2
Molecular Weight404.52 g/mol
Exact Mass404.25
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium
SMILESCOCCn1nnnc1[C@@H](C(C)C)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H30N6O3/c1-15(2)19(20-21-22-23-26(20)10-11-27-3)25-8-6-24(7-9-25)13-16-4-5-17-18(12-16)29-14-28-17/h4-5,12,15,19H,6-11,13-14H2,1-3H3/p+2/t19-/m1/s1
InChIKeyHCYFCKGVMFAUTM-LJQANCHMSA-P
XLogP-1.27
TPSA80.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium
CID 7216616
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride
CID 171668249
1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium
CID 7397082
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 7397015
1-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-4-(pyridin-3-ylmethyl)piperazine-1,4-diium
CID 7389708
1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7388237
4-[(R)-(4-ethylpiperazine-1,4-diium-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline
CID 7388462
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[(2-methoxyphenyl)methyl]piperazine-1,4-diium
CID 7391433
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4745966
2-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8559359
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 6986154
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-cyclopropylpropanamide
CID 8546666

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium (CID 7391473) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium is COCCn1nnnc1[C@@H](C(C)C)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium?
The InChIKey is HCYFCKGVMFAUTM-LJQANCHMSA-P. The full InChI is InChI=1S/C20H30N6O3/c1-15(2)19(20-21-22-23-26(20)10-11-27-3)25-8-6-24(7-9-25)13-16-4-5-17-18(12-16)29-14-28-17/h4-5,12,15,19H,6-11,13-14H2,1-3H3/p+2/t19-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium has a molecular weight of 404.52 g/mol, XLogP of -1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium is sourced from PubChem (CID 7391473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).