1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,4-diium

C13H20N2O2+2 — CID 7129028

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,4-diium
SMILESc1cc2c(cc1C[NH+]1CC[NH2+]CC1)OCCO2
InChIInChI=1S/C13H18N2O2/c1-2-12-13(17-8-7-16-12)9-11(1)10-15-5-3-14-4-6-15/h1-2,9,14H,3-8,10H2/p+2
InChIKeyPQDMWCAXHTUPRD-UHFFFAOYSA-P
MW236.31 g/mol
LogP-1.58
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,4-diium

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,4-diium (PubChem CID 7129028) has the molecular formula C13H20N2O2+2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,4-diium
PubChem CID7129028
Molecular FormulaC13H20N2O2+2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,4-diium
SMILESc1cc2c(cc1C[NH+]1CC[NH2+]CC1)OCCO2
InChIInChI=1S/C13H18N2O2/c1-2-12-13(17-8-7-16-12)9-11(1)10-15-5-3-14-4-6-15/h1-2,9,14H,3-8,10H2/p+2
InChIKeyPQDMWCAXHTUPRD-UHFFFAOYSA-P
XLogP-1.58
TPSA39.51 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,1,1-trifluoropropan-2-ol
CID 7221638
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7447465
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium
CID 7445406
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine
CID 163890520
6-(2-fluoroethyl)-2,3-dihydro-1,4-benzodioxine
CID 175038395
11,24-diethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
CID 3355803
1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium
CID 7170016
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperidin-1-ium-1-yl)piperidin-1-ium
CID 5175836
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
1-benzyl-1,4-diazepane-1,4-diium
CID 6930998
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine
CID 117043729
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium
CID 3439858

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,4-diium?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,4-diium (CID 7129028) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,4-diium.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,4-diium?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,4-diium is c1cc2c(cc1C[NH+]1CC[NH2+]CC1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,4-diium?
The InChIKey is PQDMWCAXHTUPRD-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H18N2O2/c1-2-12-13(17-8-7-16-12)9-11(1)10-15-5-3-14-4-6-15/h1-2,9,14H,3-8,10H2/p+2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,4-diium?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,4-diium has a molecular weight of 236.31 g/mol, XLogP of -1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,4-diium is sourced from PubChem (CID 7129028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).