(2S)-1-(4-methyl-2-prop-2-enylphenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol

C17H28N2O2+2 — CID 7421058

IUPAC(2S)-1-(4-methyl-2-prop-2-enylphenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol
SMILESC=CCc1cc(C)ccc1OC[C@@H](O)C[NH+]1CC[NH2+]CC1
InChIInChI=1S/C17H26N2O2/c1-3-4-15-11-14(2)5-6-17(15)21-13-16(20)12-19-9-7-18-8-10-19/h3,5-6,11,16,18,20H,1,4,7-10,12-13H2,2H3/p+2/t16-/m0/s1
InChIKeyZKAOFRNFIUCJQW-INIZCTEOSA-P
MW292.42 g/mol
LogP-1.07
Rot. Bonds7

About (2S)-1-(4-methyl-2-prop-2-enylphenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol

(2S)-1-(4-methyl-2-prop-2-enylphenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol (PubChem CID 7421058) has the molecular formula C17H28N2O2+2 and a molecular weight of 292.42 g/mol. Its IUPAC name is (2S)-1-(4-methyl-2-prop-2-enylphenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-methyl-2-prop-2-enylphenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol
PubChem CID7421058
Molecular FormulaC17H28N2O2+2
Molecular Weight292.42 g/mol
Exact Mass292.21
IUPAC Name(2S)-1-(4-methyl-2-prop-2-enylphenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol
SMILESC=CCc1cc(C)ccc1OC[C@@H](O)C[NH+]1CC[NH2+]CC1
InChIInChI=1S/C17H26N2O2/c1-3-4-15-11-14(2)5-6-17(15)21-13-16(20)12-19-9-7-18-8-10-19/h3,5-6,11,16,18,20H,1,4,7-10,12-13H2,2H3/p+2/t16-/m0/s1
InChIKeyZKAOFRNFIUCJQW-INIZCTEOSA-P
XLogP-1.07
TPSA50.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-(4-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7066319
1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 4619097
(2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6948198
(2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol
CID 8000714
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058734
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 6989007
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 6981428
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058832
1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 4137276
(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7087792
1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium
CID 2299280
1-(2-methylbenzimidazol-1-yl)-3-(4-methyl-2-prop-2-enylphenoxy)propan-2-ol
CID 4105773

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methyl-2-prop-2-enylphenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-(4-methyl-2-prop-2-enylphenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol (CID 7421058) is (2S)-1-(4-methyl-2-prop-2-enylphenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-(4-methyl-2-prop-2-enylphenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-(4-methyl-2-prop-2-enylphenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol is C=CCc1cc(C)ccc1OC[C@@H](O)C[NH+]1CC[NH2+]CC1.
What is the InChIKey of (2S)-1-(4-methyl-2-prop-2-enylphenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol?
The InChIKey is ZKAOFRNFIUCJQW-INIZCTEOSA-P. The full InChI is InChI=1S/C17H26N2O2/c1-3-4-15-11-14(2)5-6-17(15)21-13-16(20)12-19-9-7-18-8-10-19/h3,5-6,11,16,18,20H,1,4,7-10,12-13H2,2H3/p+2/t16-/m0/s1.
What are the key properties of (2S)-1-(4-methyl-2-prop-2-enylphenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol?
(2S)-1-(4-methyl-2-prop-2-enylphenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol has a molecular weight of 292.42 g/mol, XLogP of -1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methyl-2-prop-2-enylphenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol is sourced from PubChem (CID 7421058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).