1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium

C26H30N2O2+2 — CID 7445406

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium
SMILESc1ccc(C(C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccccc2)cc1
InChIInChI=1S/C26H28N2O2/c1-3-7-22(8-4-1)24(23-9-5-2-6-10-23)19-28-15-13-27(14-16-28)18-21-11-12-25-26(17-21)30-20-29-25/h1-12,17,24H,13-16,18-20H2/p+2
InChIKeyHXRWRNXFFRZWMV-UHFFFAOYSA-P
MW402.54 g/mol
LogP1.53
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium

1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium (PubChem CID 7445406) has the molecular formula C26H30N2O2+2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium
PubChem CID7445406
Molecular FormulaC26H30N2O2+2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium
SMILESc1ccc(C(C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccccc2)cc1
InChIInChI=1S/C26H28N2O2/c1-3-7-22(8-4-1)24(23-9-5-2-6-10-23)19-28-15-13-27(14-16-28)18-21-11-12-25-26(17-21)30-20-29-25/h1-12,17,24H,13-16,18-20H2/p+2
InChIKeyHXRWRNXFFRZWMV-UHFFFAOYSA-P
XLogP1.53
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylmethoxypropane-2-thiol
CID 7481987
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,2-diphenylethanone
CID 7123043
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,2-diphenylethanone
CID 7123044
(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,1,1-trifluoropropan-2-ol
CID 7221638
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4745966
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8531553
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium
CID 3439858
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058832
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7447465
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 6988938
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride
CID 18532114

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium (CID 7445406) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium is c1ccc(C(C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccccc2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium?
The InChIKey is HXRWRNXFFRZWMV-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H28N2O2/c1-3-7-22(8-4-1)24(23-9-5-2-6-10-23)19-28-15-13-27(14-16-28)18-21-11-12-25-26(17-21)30-20-29-25/h1-12,17,24H,13-16,18-20H2/p+2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium?
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium has a molecular weight of 402.54 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium is sourced from PubChem (CID 7445406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).