1-[(2-chlorophenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium

C18H29ClN2+2 — CID 7108968

IUPAC1-[(2-chlorophenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium
SMILESC[C@@H]1CCC[C@@H]([NH+]2CC[NH+](Cc3ccccc3Cl)CC2)C1
InChIInChI=1S/C18H27ClN2/c1-15-5-4-7-17(13-15)21-11-9-20(10-12-21)14-16-6-2-3-8-18(16)19/h2-3,6,8,15,17H,4-5,7,9-14H2,1H3/p+2/t15-,17-/m1/s1
InChIKeyAORKJOSATZXBRX-NVXWUHKLSA-P
MW308.90 g/mol
LogP1.20
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium

1-[(2-chlorophenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium (PubChem CID 7108968) has the molecular formula C18H29ClN2+2 and a molecular weight of 308.90 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium
PubChem CID7108968
Molecular FormulaC18H29ClN2+2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC Name1-[(2-chlorophenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium
SMILESC[C@@H]1CCC[C@@H]([NH+]2CC[NH+](Cc3ccccc3Cl)CC2)C1
InChIInChI=1S/C18H27ClN2/c1-15-5-4-7-17(13-15)21-11-9-20(10-12-21)14-16-6-2-3-8-18(16)19/h2-3,6,8,15,17H,4-5,7,9-14H2,1H3/p+2/t15-,17-/m1/s1
InChIKeyAORKJOSATZXBRX-NVXWUHKLSA-P
XLogP1.20
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 ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 7109025
1-[(2-chlorophenyl)methyl]-4-cycloheptylpiperazine-1,4-diium
CID 2055176
1-[(1R,3R)-3-methylcyclohexyl]-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium
CID 7344676
1-[(2-chlorophenyl)methyl]-4-methylpiperidin-1-ium
CID 7297807
1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium
CID 6948179
1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6969723
1-(3-methylcyclohexyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755703
1-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6970842
1-benzyl-4-[(1R,3R)-3-methylcyclopentyl]piperazine-1,4-diium
CID 6937897
1-[(2,4-dimethoxyphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium
CID 6948507
1-(4-methylcyclohexyl)-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium
CID 7334376
1-(3-methylcyclohexyl)pyrrolidin-1-ium hydroxide
CID 159786967

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium (CID 7108968) is 1-[(2-chlorophenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium is C[C@@H]1CCC[C@@H]([NH+]2CC[NH+](Cc3ccccc3Cl)CC2)C1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium?
The InChIKey is AORKJOSATZXBRX-NVXWUHKLSA-P. The full InChI is InChI=1S/C18H27ClN2/c1-15-5-4-7-17(13-15)21-11-9-20(10-12-21)14-16-6-2-3-8-18(16)19/h2-3,6,8,15,17H,4-5,7,9-14H2,1H3/p+2/t15-,17-/m1/s1.
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium?
1-[(2-chlorophenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium has a molecular weight of 308.90 g/mol, XLogP of 1.20, 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-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium is sourced from PubChem (CID 7108968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).