(2R)-1-[4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1,4-diium-1-yl]-3-prop-2-enoxypropan-2-ol

C16H32N2O4+2 — CID 7590532

IUPAC(2R)-1-[4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1,4-diium-1-yl]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)C[NH+]1CC[NH+](C[C@@H](O)COCC=C)CC1
InChIInChI=1S/C16H30N2O4/c1-3-9-21-13-15(19)11-17-5-7-18(8-6-17)12-16(20)14-22-10-4-2/h3-4,15-16,19-20H,1-2,5-14H2/p+2/t15-,16+
InChIKeyCANOSVFVDJPTQZ-IYBDPMFKSA-P
MW316.44 g/mol
LogP-3.10
Rot. Bonds12

About (2R)-1-[4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1,4-diium-1-yl]-3-prop-2-enoxypropan-2-ol

(2R)-1-[4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1,4-diium-1-yl]-3-prop-2-enoxypropan-2-ol (PubChem CID 7590532) has the molecular formula C16H32N2O4+2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (2R)-1-[4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1,4-diium-1-yl]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1,4-diium-1-yl]-3-prop-2-enoxypropan-2-ol
PubChem CID7590532
Molecular FormulaC16H32N2O4+2
Molecular Weight316.44 g/mol
Exact Mass316.24
IUPAC Name(2R)-1-[4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1,4-diium-1-yl]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)C[NH+]1CC[NH+](C[C@@H](O)COCC=C)CC1
InChIInChI=1S/C16H30N2O4/c1-3-9-21-13-15(19)11-17-5-7-18(8-6-17)12-16(20)14-22-10-4-2/h3-4,15-16,19-20H,1-2,5-14H2/p+2/t15-,16+
InChIKeyCANOSVFVDJPTQZ-IYBDPMFKSA-P
XLogP-3.10
TPSA67.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 5-3.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 154701098
CID 154701098
methane;3-prop-2-enoxypropane-1,2-diol
CID 174709121
3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propane-1,2-diol
CID 54120900
1-prop-2-enoxyhex-5-en-2-ol
CID 12963723
1-ethoxy-3-prop-2-enoxypropan-2-ol
CID 10953806
1-ethoxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol
CID 172513845
1-hydrazinyl-3-prop-2-enoxypropan-2-ol
CID 130123997
1-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-prop-2-enoxypropan-2-ol
CID 86764691
2-(2-hydroxy-3-prop-2-enoxypropoxy)propane-1,3-diol
CID 129166429
1-(dimethylamino)-3-prop-2-enoxypropan-2-ol;hydrochloride
CID 3022344
bis(2-hydroxy-3-prop-2-enoxypropyl) sulfate
CID 174573548
bis(phosphoryl trichloride);3-prop-2-enoxypropane-1,2-diol
CID 174422738

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1,4-diium-1-yl]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2R)-1-[4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1,4-diium-1-yl]-3-prop-2-enoxypropan-2-ol (CID 7590532) is (2R)-1-[4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1,4-diium-1-yl]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1,4-diium-1-yl]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2R)-1-[4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1,4-diium-1-yl]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@@H](O)C[NH+]1CC[NH+](C[C@@H](O)COCC=C)CC1.
What is the InChIKey of (2R)-1-[4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1,4-diium-1-yl]-3-prop-2-enoxypropan-2-ol?
The InChIKey is CANOSVFVDJPTQZ-IYBDPMFKSA-P. The full InChI is InChI=1S/C16H30N2O4/c1-3-9-21-13-15(19)11-17-5-7-18(8-6-17)12-16(20)14-22-10-4-2/h3-4,15-16,19-20H,1-2,5-14H2/p+2/t15-,16+.
What are the key properties of (2R)-1-[4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1,4-diium-1-yl]-3-prop-2-enoxypropan-2-ol?
(2R)-1-[4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1,4-diium-1-yl]-3-prop-2-enoxypropan-2-ol has a molecular weight of 316.44 g/mol, XLogP of -3.10, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1,4-diium-1-yl]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 7590532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).