3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride

C14H22Cl2N2O2 — CID 44661832

IUPAC3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride
SMILESO=C(O)CC[NH+]1CC[NH+](Cc2ccccc2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C14H20N2O2.2ClH/c17-14(18)6-7-15-8-10-16(11-9-15)12-13-4-2-1-3-5-13;;/h1-5H,6-12H2,(H,17,18);2*1H
InChIKeyIREPQAIEIMWDQH-UHFFFAOYSA-N
MW321.25 g/mol
LogP-7.55
Rot. Bonds5

About 3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride

3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride (PubChem CID 44661832) has the molecular formula C14H22Cl2N2O2 and a molecular weight of 321.25 g/mol. Its IUPAC name is 3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride.

Molecular Properties

Compound Name3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride
PubChem CID44661832
Molecular FormulaC14H22Cl2N2O2
Molecular Weight321.25 g/mol
Exact Mass320.11
IUPAC Name3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride
SMILESO=C(O)CC[NH+]1CC[NH+](Cc2ccccc2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C14H20N2O2.2ClH/c17-14(18)6-7-15-8-10-16(11-9-15)12-13-4-2-1-3-5-13;;/h1-5H,6-12H2,(H,17,18);2*1H
InChIKeyIREPQAIEIMWDQH-UHFFFAOYSA-N
XLogP-7.55
TPSA46.18 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 5-7.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium
CID 7436888
4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium
CID 7436889
3-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 4755836
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-phenylacetamide
CID 7473112
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
N-benzyl-2-(4-benzylpiperazine-1,4-diium-1-yl)acetamide
CID 8902621
N-benzyl-4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]benzamide
CID 7410516
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate
CID 87362972
1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 6988450
1-benzyl-4-phenylpiperidin-1-ium-4-carboxylate
CID 3540954
(1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol
CID 7107356

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride?
The IUPAC name of 3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride (CID 44661832) is 3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride.
What is the SMILES notation for 3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride?
The canonical SMILES for 3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride is O=C(O)CC[NH+]1CC[NH+](Cc2ccccc2)CC1.[Cl-].[Cl-].
What is the InChIKey of 3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride?
The InChIKey is IREPQAIEIMWDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2.2ClH/c17-14(18)6-7-15-8-10-16(11-9-15)12-13-4-2-1-3-5-13;;/h1-5H,6-12H2,(H,17,18);2*1H.
What are the key properties of 3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride?
3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride has a molecular weight of 321.25 g/mol, XLogP of -7.55, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride is sourced from PubChem (CID 44661832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).