1,1-dimethyl-4-(1-thiophen-2-ylcyclohexyl)piperazin-1-ium iodide

C16H27IN2S — CID 3057403

IUPAC1,1-dimethyl-4-(1-thiophen-2-ylcyclohexyl)piperazin-1-ium iodide
SMILESC[N+]1(C)CCN(C2(c3cccs3)CCCCC2)CC1.[I-]
InChIInChI=1S/C16H27N2S.HI/c1-18(2)12-10-17(11-13-18)16(8-4-3-5-9-16)15-7-6-14-19-15;/h6-7,14H,3-5,8-13H2,1-2H3;1H/q+1;/p-1
InChIKeyPGXJMPCWJXVJJB-UHFFFAOYSA-M
MW406.38 g/mol
LogP0.30
Rot. Bonds2

About 1,1-dimethyl-4-(1-thiophen-2-ylcyclohexyl)piperazin-1-ium iodide

1,1-dimethyl-4-(1-thiophen-2-ylcyclohexyl)piperazin-1-ium iodide (PubChem CID 3057403) has the molecular formula C16H27IN2S and a molecular weight of 406.38 g/mol. Its IUPAC name is 1,1-dimethyl-4-(1-thiophen-2-ylcyclohexyl)piperazin-1-ium iodide.

Molecular Properties

Compound Name1,1-dimethyl-4-(1-thiophen-2-ylcyclohexyl)piperazin-1-ium iodide
PubChem CID3057403
Molecular FormulaC16H27IN2S
Molecular Weight406.38 g/mol
Exact Mass406.09
IUPAC Name1,1-dimethyl-4-(1-thiophen-2-ylcyclohexyl)piperazin-1-ium iodide
SMILESC[N+]1(C)CCN(C2(c3cccs3)CCCCC2)CC1.[I-]
InChIInChI=1S/C16H27N2S.HI/c1-18(2)12-10-17(11-13-18)16(8-4-3-5-9-16)15-7-6-14-19-15;/h6-7,14H,3-5,8-13H2,1-2H3;1H/q+1;/p-1
InChIKeyPGXJMPCWJXVJJB-UHFFFAOYSA-M
XLogP0.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-(1-thiophen-2-ylcyclohexyl)piperazin-1-ium iodide?
The IUPAC name of 1,1-dimethyl-4-(1-thiophen-2-ylcyclohexyl)piperazin-1-ium iodide (CID 3057403) is 1,1-dimethyl-4-(1-thiophen-2-ylcyclohexyl)piperazin-1-ium iodide.
What is the SMILES notation for 1,1-dimethyl-4-(1-thiophen-2-ylcyclohexyl)piperazin-1-ium iodide?
The canonical SMILES for 1,1-dimethyl-4-(1-thiophen-2-ylcyclohexyl)piperazin-1-ium iodide is C[N+]1(C)CCN(C2(c3cccs3)CCCCC2)CC1.[I-].
What is the InChIKey of 1,1-dimethyl-4-(1-thiophen-2-ylcyclohexyl)piperazin-1-ium iodide?
The InChIKey is PGXJMPCWJXVJJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H27N2S.HI/c1-18(2)12-10-17(11-13-18)16(8-4-3-5-9-16)15-7-6-14-19-15;/h6-7,14H,3-5,8-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,1-dimethyl-4-(1-thiophen-2-ylcyclohexyl)piperazin-1-ium iodide?
1,1-dimethyl-4-(1-thiophen-2-ylcyclohexyl)piperazin-1-ium iodide has a molecular weight of 406.38 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-(1-thiophen-2-ylcyclohexyl)piperazin-1-ium iodide is sourced from PubChem (CID 3057403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).