1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium

C24H35N3OS+2 — CID 7329152

IUPAC1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium
SMILESCOc1ccccc1N1CC[NH+](C2CC[NH+](Cc3ccc(SC)cc3)CC2)CC1
InChIInChI=1S/C24H33N3OS/c1-28-24-6-4-3-5-23(24)27-17-15-26(16-18-27)21-11-13-25(14-12-21)19-20-7-9-22(29-2)10-8-20/h3-10,21H,11-19H2,1-2H3/p+2
InChIKeySJZCJEYYOCPIIE-UHFFFAOYSA-P
MW413.63 g/mol
LogP1.37
Rot. Bonds6

About 1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium

1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium (PubChem CID 7329152) has the molecular formula C24H35N3OS+2 and a molecular weight of 413.63 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium
PubChem CID7329152
Molecular FormulaC24H35N3OS+2
Molecular Weight413.63 g/mol
Exact Mass413.25
IUPAC Name1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium
SMILESCOc1ccccc1N1CC[NH+](C2CC[NH+](Cc3ccc(SC)cc3)CC2)CC1
InChIInChI=1S/C24H33N3OS/c1-28-24-6-4-3-5-23(24)27-17-15-26(16-18-27)21-11-13-25(14-12-21)19-20-7-9-22(29-2)10-8-20/h3-10,21H,11-19H2,1-2H3/p+2
InChIKeySJZCJEYYOCPIIE-UHFFFAOYSA-P
XLogP1.37
TPSA21.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.63
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazin-4-ium
CID 7101668
1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7325626
1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 7101671
1-(2-methoxyphenyl)-4-(4-phenylcyclohexyl)piperazin-4-ium
CID 6957641
N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline
CID 7440843
1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435
1-(1-benzylpiperidin-1-ium-4-yl)-4-(4-fluorophenyl)piperazin-1-ium
CID 6962721
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
1-(2-methoxyphenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 6940048
1-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium
CID 6940058
1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6968377

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium?
The IUPAC name of 1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium (CID 7329152) is 1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium is COc1ccccc1N1CC[NH+](C2CC[NH+](Cc3ccc(SC)cc3)CC2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium?
The InChIKey is SJZCJEYYOCPIIE-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H33N3OS/c1-28-24-6-4-3-5-23(24)27-17-15-26(16-18-27)21-11-13-25(14-12-21)19-20-7-9-22(29-2)10-8-20/h3-10,21H,11-19H2,1-2H3/p+2.
What are the key properties of 1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium?
1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium has a molecular weight of 413.63 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium is sourced from PubChem (CID 7329152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).