1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-ium-1-yl]piperazine

C36H43N4S2+ — CID 118380752

IUPAC1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-ium-1-yl]piperazine
SMILESCc1ccc(Sc2ccccc2N2CCNCC2[N+]2(c3ccccc3Sc3ccc(C)cc3C)CCNCC2)c(C)c1
InChIInChI=1S/C36H43N4S2/c1-26-13-15-32(28(3)23-26)41-34-11-7-5-9-30(34)39-20-17-38-25-36(39)40(21-18-37-19-22-40)31-10-6-8-12-35(31)42-33-16-14-27(2)24-29(33)4/h5-16,23-24,36-38H,17-22,25H2,1-4H3/q+1
InChIKeyPCHBYGVYBKCTMY-UHFFFAOYSA-N
MW595.90 g/mol
LogP7.57
Rot. Bonds7

About 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-ium-1-yl]piperazine

1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-ium-1-yl]piperazine (PubChem CID 118380752) has the molecular formula C36H43N4S2+ and a molecular weight of 595.90 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-ium-1-yl]piperazine.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-ium-1-yl]piperazine
PubChem CID118380752
Molecular FormulaC36H43N4S2+
Molecular Weight595.90 g/mol
Exact Mass595.29
IUPAC Name1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-ium-1-yl]piperazine
SMILESCc1ccc(Sc2ccccc2N2CCNCC2[N+]2(c3ccccc3Sc3ccc(C)cc3C)CCNCC2)c(C)c1
InChIInChI=1S/C36H43N4S2/c1-26-13-15-32(28(3)23-26)41-34-11-7-5-9-30(34)39-20-17-38-25-36(39)40(21-18-37-19-22-40)31-10-6-8-12-35(31)42-33-16-14-27(2)24-29(33)4/h5-16,23-24,36-38H,17-22,25H2,1-4H3/q+1
InChIKeyPCHBYGVYBKCTMY-UHFFFAOYSA-N
XLogP7.57
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.90
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-ium-1-yl]piperazine?
The IUPAC name of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-ium-1-yl]piperazine (CID 118380752) is 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-ium-1-yl]piperazine.
What is the SMILES notation for 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-ium-1-yl]piperazine?
The canonical SMILES for 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-ium-1-yl]piperazine is Cc1ccc(Sc2ccccc2N2CCNCC2[N+]2(c3ccccc3Sc3ccc(C)cc3C)CCNCC2)c(C)c1.
What is the InChIKey of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-ium-1-yl]piperazine?
The InChIKey is PCHBYGVYBKCTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N4S2/c1-26-13-15-32(28(3)23-26)41-34-11-7-5-9-30(34)39-20-17-38-25-36(39)40(21-18-37-19-22-40)31-10-6-8-12-35(31)42-33-16-14-27(2)24-29(33)4/h5-16,23-24,36-38H,17-22,25H2,1-4H3/q+1.
What are the key properties of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-ium-1-yl]piperazine?
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-ium-1-yl]piperazine has a molecular weight of 595.90 g/mol, XLogP of 7.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-ium-1-yl]piperazine is sourced from PubChem (CID 118380752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).