(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol

C24H32N2O4+2 — CID 7058832

IUPAC(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OC[C@H](O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H30N2O4/c1-2-5-20-6-3-4-7-22(20)28-17-21(27)16-26-12-10-25(11-13-26)15-19-8-9-23-24(14-19)30-18-29-23/h2-4,6-9,14,21,27H,1,5,10-13,15-18H2/p+2/t21-/m1/s1
InChIKeyCBPBIYBURFHTCI-OAQYLSRUSA-P
MW412.53 g/mol
LogP-0.13
Rot. Bonds9

About (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol (PubChem CID 7058832) has the molecular formula C24H32N2O4+2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
PubChem CID7058832
Molecular FormulaC24H32N2O4+2
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OC[C@H](O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H30N2O4/c1-2-5-20-6-3-4-7-22(20)28-17-21(27)16-26-12-10-25(11-13-26)15-19-8-9-23-24(14-19)30-18-29-23/h2-4,6-9,14,21,27H,1,5,10-13,15-18H2/p+2/t21-/m1/s1
InChIKeyCBPBIYBURFHTCI-OAQYLSRUSA-P
XLogP-0.13
TPSA56.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 4619097
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 6988938
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 6981454
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4745966
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 6960334
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-tert-butylphenoxy)propan-2-ol
CID 6960337
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
CID 7157647
1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 4137276
(2R)-1-[4-(4-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7066319
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 2046953
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058734
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 6981428

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol (CID 7058832) is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol is C=CCc1ccccc1OC[C@H](O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The InChIKey is CBPBIYBURFHTCI-OAQYLSRUSA-P. The full InChI is InChI=1S/C24H30N2O4/c1-2-5-20-6-3-4-7-22(20)28-17-21(27)16-26-12-10-25(11-13-26)15-19-8-9-23-24(14-19)30-18-29-23/h2-4,6-9,14,21,27H,1,5,10-13,15-18H2/p+2/t21-/m1/s1.
What are the key properties of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol has a molecular weight of 412.53 g/mol, XLogP of -0.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol is sourced from PubChem (CID 7058832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).