bis(4-methyl-1-[3-methyl-3-(4-methylphenyl)butyl]piperidin-4-ol);hydrochloride

C36H59ClN2O2 — CID 158147093

IUPACbis(4-methyl-1-[3-methyl-3-(4-methylphenyl)butyl]piperidin-4-ol);hydrochloride
SMILESCc1ccc(C(C)(C)CCN2CCC(C)(O)CC2)cc1.Cc1ccc(C(C)(C)CCN2CCC(C)(O)CC2)cc1.Cl
InChIInChI=1S/2C18H29NO.ClH/c2*1-15-5-7-16(8-6-15)17(2,3)9-12-19-13-10-18(4,20)11-14-19;/h2*5-8,20H,9-14H2,1-4H3;1H
InChIKeyMWWMIGNQELDMBU-UHFFFAOYSA-N
MW587.33 g/mol
LogP7.44
Rot. Bonds8

About bis(4-methyl-1-[3-methyl-3-(4-methylphenyl)butyl]piperidin-4-ol);hydrochloride

bis(4-methyl-1-[3-methyl-3-(4-methylphenyl)butyl]piperidin-4-ol);hydrochloride (PubChem CID 158147093) has the molecular formula C36H59ClN2O2 and a molecular weight of 587.33 g/mol. Its IUPAC name is bis(4-methyl-1-[3-methyl-3-(4-methylphenyl)butyl]piperidin-4-ol);hydrochloride.

Molecular Properties

Compound Namebis(4-methyl-1-[3-methyl-3-(4-methylphenyl)butyl]piperidin-4-ol);hydrochloride
PubChem CID158147093
Molecular FormulaC36H59ClN2O2
Molecular Weight587.33 g/mol
Exact Mass586.43
IUPAC Namebis(4-methyl-1-[3-methyl-3-(4-methylphenyl)butyl]piperidin-4-ol);hydrochloride
SMILESCc1ccc(C(C)(C)CCN2CCC(C)(O)CC2)cc1.Cc1ccc(C(C)(C)CCN2CCC(C)(O)CC2)cc1.Cl
InChIInChI=1S/2C18H29NO.ClH/c2*1-15-5-7-16(8-6-15)17(2,3)9-12-19-13-10-18(4,20)11-14-19;/h2*5-8,20H,9-14H2,1-4H3;1H
InChIKeyMWWMIGNQELDMBU-UHFFFAOYSA-N
XLogP7.44
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.33
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(4-methyl-1-[3-methyl-3-(4-methylphenyl)butyl]piperidin-4-ol);hydrochloride?
The IUPAC name of bis(4-methyl-1-[3-methyl-3-(4-methylphenyl)butyl]piperidin-4-ol);hydrochloride (CID 158147093) is bis(4-methyl-1-[3-methyl-3-(4-methylphenyl)butyl]piperidin-4-ol);hydrochloride.
What is the SMILES notation for bis(4-methyl-1-[3-methyl-3-(4-methylphenyl)butyl]piperidin-4-ol);hydrochloride?
The canonical SMILES for bis(4-methyl-1-[3-methyl-3-(4-methylphenyl)butyl]piperidin-4-ol);hydrochloride is Cc1ccc(C(C)(C)CCN2CCC(C)(O)CC2)cc1.Cc1ccc(C(C)(C)CCN2CCC(C)(O)CC2)cc1.Cl.
What is the InChIKey of bis(4-methyl-1-[3-methyl-3-(4-methylphenyl)butyl]piperidin-4-ol);hydrochloride?
The InChIKey is MWWMIGNQELDMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H29NO.ClH/c2*1-15-5-7-16(8-6-15)17(2,3)9-12-19-13-10-18(4,20)11-14-19;/h2*5-8,20H,9-14H2,1-4H3;1H.
What are the key properties of bis(4-methyl-1-[3-methyl-3-(4-methylphenyl)butyl]piperidin-4-ol);hydrochloride?
bis(4-methyl-1-[3-methyl-3-(4-methylphenyl)butyl]piperidin-4-ol);hydrochloride has a molecular weight of 587.33 g/mol, XLogP of 7.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methyl-1-[3-methyl-3-(4-methylphenyl)butyl]piperidin-4-ol);hydrochloride is sourced from PubChem (CID 158147093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).