2-[4-[1-[(3-chlorophenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol

C18H31ClN3O+3 — CID 4517289

IUPAC2-[4-[1-[(3-chlorophenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol
SMILESOCC[NH+]1CC[NH+](C2CC[NH+](Cc3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C18H28ClN3O/c19-17-3-1-2-16(14-17)15-21-6-4-18(5-7-21)22-10-8-20(9-11-22)12-13-23/h1-3,14,18,23H,4-13,15H2/p+3
InChIKeyVYPLILTUXBXNJO-UHFFFAOYSA-Q
MW340.92 g/mol
LogP-2.34
Rot. Bonds5

About 2-[4-[1-[(3-chlorophenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol

2-[4-[1-[(3-chlorophenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol (PubChem CID 4517289) has the molecular formula C18H31ClN3O+3 and a molecular weight of 340.92 g/mol. Its IUPAC name is 2-[4-[1-[(3-chlorophenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[1-[(3-chlorophenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol
PubChem CID4517289
Molecular FormulaC18H31ClN3O+3
Molecular Weight340.92 g/mol
Exact Mass340.21
IUPAC Name2-[4-[1-[(3-chlorophenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol
SMILESOCC[NH+]1CC[NH+](C2CC[NH+](Cc3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C18H28ClN3O/c19-17-3-1-2-16(14-17)15-21-6-4-18(5-7-21)22-10-8-20(9-11-22)12-13-23/h1-3,14,18,23H,4-13,15H2/p+3
InChIKeyVYPLILTUXBXNJO-UHFFFAOYSA-Q
XLogP-2.34
TPSA33.55 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.92
LogP ≤ 5-2.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Analyze 2-[4-[1-[(3-chlorophenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol with MolForge

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Related Compounds

2-[4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol
CID 7325688
1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 6988360
2-[4-[(3,4-dichlorophenyl)methyl]piperazine-1,4-diium-1-yl]ethanol
CID 6944829
4-bromo-2-[[4-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]piperidin-1-ium-1-yl]methyl]phenol
CID 6980631
1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 6982157
1-benzyl-4-cyclopentylpiperazine-1,4-diium
CID 7108959
1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 4744297
1-[(3-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium
CID 6982042
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
(2S)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258359
(3S)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-carbohydrazide
CID 7021368
2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol
CID 8529078

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(3-chlorophenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol?
The IUPAC name of 2-[4-[1-[(3-chlorophenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol (CID 4517289) is 2-[4-[1-[(3-chlorophenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol.
What is the SMILES notation for 2-[4-[1-[(3-chlorophenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol?
The canonical SMILES for 2-[4-[1-[(3-chlorophenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol is OCC[NH+]1CC[NH+](C2CC[NH+](Cc3cccc(Cl)c3)CC2)CC1.
What is the InChIKey of 2-[4-[1-[(3-chlorophenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol?
The InChIKey is VYPLILTUXBXNJO-UHFFFAOYSA-Q. The full InChI is InChI=1S/C18H28ClN3O/c19-17-3-1-2-16(14-17)15-21-6-4-18(5-7-21)22-10-8-20(9-11-22)12-13-23/h1-3,14,18,23H,4-13,15H2/p+3.
What are the key properties of 2-[4-[1-[(3-chlorophenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol?
2-[4-[1-[(3-chlorophenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol has a molecular weight of 340.92 g/mol, XLogP of -2.34, 5 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(3-chlorophenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol is sourced from PubChem (CID 4517289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).