1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium

C17H26ClN2+ — CID 6938406

IUPAC1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium
SMILESClc1cccc(N2CC[NH+](CC3CCCCC3)CC2)c1
InChIInChI=1S/C17H25ClN2/c18-16-7-4-8-17(13-16)20-11-9-19(10-12-20)14-15-5-2-1-3-6-15/h4,7-8,13,15H,1-3,5-6,9-12,14H2/p+1
InChIKeyLURULLLGHVHCRF-UHFFFAOYSA-O
MW293.86 g/mol
LogP2.63
Rot. Bonds3

About 1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium

1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium (PubChem CID 6938406) has the molecular formula C17H26ClN2+ and a molecular weight of 293.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium
PubChem CID6938406
Molecular FormulaC17H26ClN2+
Molecular Weight293.86 g/mol
Exact Mass293.18
IUPAC Name1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium
SMILESClc1cccc(N2CC[NH+](CC3CCCCC3)CC2)c1
InChIInChI=1S/C17H25ClN2/c18-16-7-4-8-17(13-16)20-11-9-19(10-12-20)14-15-5-2-1-3-6-15/h4,7-8,13,15H,1-3,5-6,9-12,14H2/p+1
InChIKeyLURULLLGHVHCRF-UHFFFAOYSA-O
XLogP2.63
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.86
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium?
The IUPAC name of 1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium (CID 6938406) is 1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium.
What is the SMILES notation for 1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium?
The canonical SMILES for 1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium is Clc1cccc(N2CC[NH+](CC3CCCCC3)CC2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium?
The InChIKey is LURULLLGHVHCRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25ClN2/c18-16-7-4-8-17(13-16)20-11-9-19(10-12-20)14-15-5-2-1-3-6-15/h4,7-8,13,15H,1-3,5-6,9-12,14H2/p+1.
What are the key properties of 1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium?
1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium has a molecular weight of 293.86 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium is sourced from PubChem (CID 6938406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).