2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]azanium

C23H36N3O2+3 — CID 7859082

IUPAC2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]azanium
SMILESO[C@H](C[NH2+]CC[NH+]1CC[NH+](Cc2ccccc2)CC1)COCc1ccccc1
InChIInChI=1S/C23H33N3O2/c27-23(20-28-19-22-9-5-2-6-10-22)17-24-11-12-25-13-15-26(16-14-25)18-21-7-3-1-4-8-21/h1-10,23-24,27H,11-20H2/p+3/t23-/m1/s1
InChIKeyIBCNZEKXJOROFO-HSZRJFAPSA-Q
MW386.56 g/mol
LogP-1.89
Rot. Bonds11

About 2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]azanium

2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]azanium (PubChem CID 7859082) has the molecular formula C23H36N3O2+3 and a molecular weight of 386.56 g/mol. Its IUPAC name is 2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]azanium.

Molecular Properties

Compound Name2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]azanium
PubChem CID7859082
Molecular FormulaC23H36N3O2+3
Molecular Weight386.56 g/mol
Exact Mass386.28
IUPAC Name2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]azanium
SMILESO[C@H](C[NH2+]CC[NH+]1CC[NH+](Cc2ccccc2)CC1)COCc1ccccc1
InChIInChI=1S/C23H33N3O2/c27-23(20-28-19-22-9-5-2-6-10-22)17-24-11-12-25-13-15-26(16-14-25)18-21-7-3-1-4-8-21/h1-10,23-24,27H,11-20H2/p+3/t23-/m1/s1
InChIKeyIBCNZEKXJOROFO-HSZRJFAPSA-Q
XLogP-1.89
TPSA54.95 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium
CID 2359138
1,4-bis(2-phenylmethoxyethyl)piperazine-1,4-diium
CID 7366089
1-morpholin-4-ium-4-yl-3-phenylmethoxypropan-2-ol chloride
CID 44657221
CID 172760983
CID 172760983
1-(4-benzylpiperazine-1,4-diium-1-yl)-3-propan-2-yloxypropan-2-ol
CID 4745977
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
2-phenylmethoxyethane-1,1-diol
CID 59866645
(2S)-1,4-bis(phenylmethoxy)butan-2-ol
CID 14814227
1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium
CID 7436888
[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium
CID 2561378
1-phenylmethoxyhex-4-yn-2-ol
CID 14428391
(2S)-1-phenylmethoxyhex-4-yn-2-ol
CID 14428392

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]azanium?
The IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]azanium (CID 7859082) is 2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]azanium.
What is the SMILES notation for 2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]azanium?
The canonical SMILES for 2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]azanium is O[C@H](C[NH2+]CC[NH+]1CC[NH+](Cc2ccccc2)CC1)COCc1ccccc1.
What is the InChIKey of 2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]azanium?
The InChIKey is IBCNZEKXJOROFO-HSZRJFAPSA-Q. The full InChI is InChI=1S/C23H33N3O2/c27-23(20-28-19-22-9-5-2-6-10-22)17-24-11-12-25-13-15-26(16-14-25)18-21-7-3-1-4-8-21/h1-10,23-24,27H,11-20H2/p+3/t23-/m1/s1.
What are the key properties of 2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]azanium?
2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]azanium has a molecular weight of 386.56 g/mol, XLogP of -1.89, 11 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]azanium is sourced from PubChem (CID 7859082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).