N-benzyl-N-(2-phenylethyl)piperidin-4-amine;hydroxy(phenyl)sulfanium

C26H33N2OS+ — CID 144852641

IUPACN-benzyl-N-(2-phenylethyl)piperidin-4-amine;hydroxy(phenyl)sulfanium
SMILESO[SH+]c1ccccc1.c1ccc(CCN(Cc2ccccc2)C2CCNCC2)cc1
InChIInChI=1S/C20H26N2.C6H6OS/c1-3-7-18(8-4-1)13-16-22(20-11-14-21-15-12-20)17-19-9-5-2-6-10-19;7-8-6-4-2-1-3-5-6/h1-10,20-21H,11-17H2;1-5,7H/p+1
InChIKeyRAIVCKGZYOZIOZ-UHFFFAOYSA-O
MW421.63 g/mol
LogP4.82
Rot. Bonds7

About N-benzyl-N-(2-phenylethyl)piperidin-4-amine;hydroxy(phenyl)sulfanium

N-benzyl-N-(2-phenylethyl)piperidin-4-amine;hydroxy(phenyl)sulfanium (PubChem CID 144852641) has the molecular formula C26H33N2OS+ and a molecular weight of 421.63 g/mol. Its IUPAC name is N-benzyl-N-(2-phenylethyl)piperidin-4-amine;hydroxy(phenyl)sulfanium.

Molecular Properties

Compound NameN-benzyl-N-(2-phenylethyl)piperidin-4-amine;hydroxy(phenyl)sulfanium
PubChem CID144852641
Molecular FormulaC26H33N2OS+
Molecular Weight421.63 g/mol
Exact Mass421.23
IUPAC NameN-benzyl-N-(2-phenylethyl)piperidin-4-amine;hydroxy(phenyl)sulfanium
SMILESO[SH+]c1ccccc1.c1ccc(CCN(Cc2ccccc2)C2CCNCC2)cc1
InChIInChI=1S/C20H26N2.C6H6OS/c1-3-7-18(8-4-1)13-16-22(20-11-14-21-15-12-20)17-19-9-5-2-6-10-19;7-8-6-4-2-1-3-5-6/h1-10,20-21H,11-17H2;1-5,7H/p+1
InChIKeyRAIVCKGZYOZIOZ-UHFFFAOYSA-O
XLogP4.82
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-phenylethyl)piperidin-4-amine;hydroxy(phenyl)sulfanium?
The IUPAC name of N-benzyl-N-(2-phenylethyl)piperidin-4-amine;hydroxy(phenyl)sulfanium (CID 144852641) is N-benzyl-N-(2-phenylethyl)piperidin-4-amine;hydroxy(phenyl)sulfanium.
What is the SMILES notation for N-benzyl-N-(2-phenylethyl)piperidin-4-amine;hydroxy(phenyl)sulfanium?
The canonical SMILES for N-benzyl-N-(2-phenylethyl)piperidin-4-amine;hydroxy(phenyl)sulfanium is O[SH+]c1ccccc1.c1ccc(CCN(Cc2ccccc2)C2CCNCC2)cc1.
What is the InChIKey of N-benzyl-N-(2-phenylethyl)piperidin-4-amine;hydroxy(phenyl)sulfanium?
The InChIKey is RAIVCKGZYOZIOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2.C6H6OS/c1-3-7-18(8-4-1)13-16-22(20-11-14-21-15-12-20)17-19-9-5-2-6-10-19;7-8-6-4-2-1-3-5-6/h1-10,20-21H,11-17H2;1-5,7H/p+1.
What are the key properties of N-benzyl-N-(2-phenylethyl)piperidin-4-amine;hydroxy(phenyl)sulfanium?
N-benzyl-N-(2-phenylethyl)piperidin-4-amine;hydroxy(phenyl)sulfanium has a molecular weight of 421.63 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-phenylethyl)piperidin-4-amine;hydroxy(phenyl)sulfanium is sourced from PubChem (CID 144852641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).