2-[4-[(3,4-dichlorophenyl)methyl]piperazine-1,4-diium-1-yl]ethanol

C13H20Cl2N2O+2 — CID 6944829

IUPAC2-[4-[(3,4-dichlorophenyl)methyl]piperazine-1,4-diium-1-yl]ethanol
SMILESOCC[NH+]1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H18Cl2N2O/c14-12-2-1-11(9-13(12)15)10-17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8,10H2/p+2
InChIKeyJRKBQBSPMUTJNV-UHFFFAOYSA-P
MW291.22 g/mol
LogP-0.73
Rot. Bonds4

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

2-[4-[(3,4-dichlorophenyl)methyl]piperazine-1,4-diium-1-yl]ethanol (PubChem CID 6944829) has the molecular formula C13H20Cl2N2O+2 and a molecular weight of 291.22 g/mol. Its IUPAC name is 2-[4-[(3,4-dichlorophenyl)methyl]piperazine-1,4-diium-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(3,4-dichlorophenyl)methyl]piperazine-1,4-diium-1-yl]ethanol
PubChem CID6944829
Molecular FormulaC13H20Cl2N2O+2
Molecular Weight291.22 g/mol
Exact Mass290.09
IUPAC Name2-[4-[(3,4-dichlorophenyl)methyl]piperazine-1,4-diium-1-yl]ethanol
SMILESOCC[NH+]1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H18Cl2N2O/c14-12-2-1-11(9-13(12)15)10-17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8,10H2/p+2
InChIKeyJRKBQBSPMUTJNV-UHFFFAOYSA-P
XLogP-0.73
TPSA29.11 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-4-methyl-1,4-diazepane-1,4-diium
CID 6940212
2-[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]ethanol
CID 8003274
1-[(3,4-dichlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide
CID 7233669
4-benzyl-1-[(3,4-dichlorophenyl)methyl]piperidin-1-ium
CID 7375018
ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 6942868
[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 7364421
1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 4743647
4-[(3,4-dichlorophenyl)methyl]-N-(2-methoxyethyl)piperazin-4-ium-1-carbothioamide
CID 2170853
1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
CID 7324238
1,2-dichloro-4-(hydroperoxymethyl)benzene
CID 166873402
4-(bromomethyl)-1,2-dichlorobenzene;zinc
CID 67230004
4-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]morpholin-4-ium
CID 6935973

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dichlorophenyl)methyl]piperazine-1,4-diium-1-yl]ethanol?
The IUPAC name of 2-[4-[(3,4-dichlorophenyl)methyl]piperazine-1,4-diium-1-yl]ethanol (CID 6944829) is 2-[4-[(3,4-dichlorophenyl)methyl]piperazine-1,4-diium-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(3,4-dichlorophenyl)methyl]piperazine-1,4-diium-1-yl]ethanol?
The canonical SMILES for 2-[4-[(3,4-dichlorophenyl)methyl]piperazine-1,4-diium-1-yl]ethanol is OCC[NH+]1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[4-[(3,4-dichlorophenyl)methyl]piperazine-1,4-diium-1-yl]ethanol?
The InChIKey is JRKBQBSPMUTJNV-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H18Cl2N2O/c14-12-2-1-11(9-13(12)15)10-17-5-3-16(4-6-17)7-8-18/h1-2,9,18H,3-8,10H2/p+2.
What are the key properties of 2-[4-[(3,4-dichlorophenyl)methyl]piperazine-1,4-diium-1-yl]ethanol?
2-[4-[(3,4-dichlorophenyl)methyl]piperazine-1,4-diium-1-yl]ethanol has a molecular weight of 291.22 g/mol, XLogP of -0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dichlorophenyl)methyl]piperazine-1,4-diium-1-yl]ethanol is sourced from PubChem (CID 6944829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).