1-[(2-chlorophenyl)methyl]-4-cycloheptylpiperazine-1,4-diium

C18H29ClN2+2 — CID 2055176

IUPAC1-[(2-chlorophenyl)methyl]-4-cycloheptylpiperazine-1,4-diium
SMILESClc1ccccc1C[NH+]1CC[NH+](C2CCCCCC2)CC1
InChIInChI=1S/C18H27ClN2/c19-18-10-6-5-7-16(18)15-20-11-13-21(14-12-20)17-8-3-1-2-4-9-17/h5-7,10,17H,1-4,8-9,11-15H2/p+2
InChIKeyAEEXLWFEWQZBPW-UHFFFAOYSA-P
MW308.90 g/mol
LogP1.35
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]-4-cycloheptylpiperazine-1,4-diium

1-[(2-chlorophenyl)methyl]-4-cycloheptylpiperazine-1,4-diium (PubChem CID 2055176) has the molecular formula C18H29ClN2+2 and a molecular weight of 308.90 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-cycloheptylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-cycloheptylpiperazine-1,4-diium
PubChem CID2055176
Molecular FormulaC18H29ClN2+2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC Name1-[(2-chlorophenyl)methyl]-4-cycloheptylpiperazine-1,4-diium
SMILESClc1ccccc1C[NH+]1CC[NH+](C2CCCCCC2)CC1
InChIInChI=1S/C18H27ClN2/c19-18-10-6-5-7-16(18)15-20-11-13-21(14-12-20)17-8-3-1-2-4-9-17/h5-7,10,17H,1-4,8-9,11-15H2/p+2
InChIKeyAEEXLWFEWQZBPW-UHFFFAOYSA-P
XLogP1.35
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.90
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(2-chlorophenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium
CID 7108968
1-benzyl-4-cyclopentylpiperazine-1,4-diium
CID 7108959
1-[(2-chlorophenyl)methyl]-4-methylpiperidin-1-ium
CID 7297807
1-cyclopentyl-4-(pyridin-1-ium-2-ylmethyl)piperazine-1,4-diium
CID 4743109
1-[(2-bromophenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
CID 6937910
1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
CID 7410070
1-cycloheptyl-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium
CID 7120136
(3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide
CID 6962116
1-[(2-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
CID 7108965
1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 7109025
1-chloro-2-(cyclohexylmethyl)benzene
CID 54348768
1-(4-methylcyclohexyl)-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium
CID 7334376

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-cycloheptylpiperazine-1,4-diium?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-cycloheptylpiperazine-1,4-diium (CID 2055176) is 1-[(2-chlorophenyl)methyl]-4-cycloheptylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-cycloheptylpiperazine-1,4-diium?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-cycloheptylpiperazine-1,4-diium is Clc1ccccc1C[NH+]1CC[NH+](C2CCCCCC2)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-cycloheptylpiperazine-1,4-diium?
The InChIKey is AEEXLWFEWQZBPW-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H27ClN2/c19-18-10-6-5-7-16(18)15-20-11-13-21(14-12-20)17-8-3-1-2-4-9-17/h5-7,10,17H,1-4,8-9,11-15H2/p+2.
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-cycloheptylpiperazine-1,4-diium?
1-[(2-chlorophenyl)methyl]-4-cycloheptylpiperazine-1,4-diium has a molecular weight of 308.90 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-cycloheptylpiperazine-1,4-diium is sourced from PubChem (CID 2055176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).