1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium

C18H32N3+3 — CID 7436888

IUPAC1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium
SMILESc1ccc(C[NH+]2CC[NH+](CC[NH+]3CCCCC3)CC2)cc1
InChIInChI=1S/C18H29N3/c1-3-7-18(8-4-1)17-21-15-13-20(14-16-21)12-11-19-9-5-2-6-10-19/h1,3-4,7-8H,2,5-6,9-17H2/p+3
InChIKeyVVLVGZJFLAWJJM-UHFFFAOYSA-Q
MW290.47 g/mol
LogP-1.96
Rot. Bonds5

About 1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium

1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium (PubChem CID 7436888) has the molecular formula C18H32N3+3 and a molecular weight of 290.47 g/mol. Its IUPAC name is 1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium
PubChem CID7436888
Molecular FormulaC18H32N3+3
Molecular Weight290.47 g/mol
Exact Mass290.26
IUPAC Name1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium
SMILESc1ccc(C[NH+]2CC[NH+](CC[NH+]3CCCCC3)CC2)cc1
InChIInChI=1S/C18H29N3/c1-3-7-18(8-4-1)17-21-15-13-20(14-16-21)12-11-19-9-5-2-6-10-19/h1,3-4,7-8H,2,5-6,9-17H2/p+3
InChIKeyVVLVGZJFLAWJJM-UHFFFAOYSA-Q
XLogP-1.96
TPSA13.32 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 5-1.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

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Related Compounds

4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]morpholin-4-ium
CID 7436889
3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride
CID 44661832
1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate
CID 87362972
1-benzyl-1,4-diazepane-1,4-diium
CID 6930998
1-benzyl-4-cyclopentylpiperazine-1,4-diium
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CID 6988450
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
1-benzyl-4-[2-(2-phenylphenoxy)ethyl]piperazine-1,4-diium
CID 7375832
1-benzyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine-1,4-diium
CID 6982860
7-benzyl-16-methyl-1,4,10,13-tetraoxa-7,16-diazoniacyclooctadecane
CID 7064770
(3R)-1-benzyl-3-methylpiperidin-1-ium
CID 7170878
2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione
CID 6922522

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium?
The IUPAC name of 1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium (CID 7436888) is 1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium.
What is the SMILES notation for 1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium?
The canonical SMILES for 1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium is c1ccc(C[NH+]2CC[NH+](CC[NH+]3CCCCC3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium?
The InChIKey is VVLVGZJFLAWJJM-UHFFFAOYSA-Q. The full InChI is InChI=1S/C18H29N3/c1-3-7-18(8-4-1)17-21-15-13-20(14-16-21)12-11-19-9-5-2-6-10-19/h1,3-4,7-8H,2,5-6,9-17H2/p+3.
What are the key properties of 1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium?
1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium has a molecular weight of 290.47 g/mol, XLogP of -1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium is sourced from PubChem (CID 7436888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).