[(4S)-4-cyano-5-methyl-4-phenylhexyl]-methyl-(2-phenylethyl)azanium

C23H31N2+ — CID 25202343

IUPAC[(4S)-4-cyano-5-methyl-4-phenylhexyl]-methyl-(2-phenylethyl)azanium
SMILESCC(C)[C@@](C#N)(CCC[NH+](C)CCc1ccccc1)c1ccccc1
InChIInChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3/p+1/t23-/m0/s1
InChIKeyDWAWDSVKAUWFHC-QHCPKHFHSA-O
MW335.51 g/mol
LogP3.64
Rot. Bonds9

About [(4S)-4-cyano-5-methyl-4-phenylhexyl]-methyl-(2-phenylethyl)azanium

[(4S)-4-cyano-5-methyl-4-phenylhexyl]-methyl-(2-phenylethyl)azanium (PubChem CID 25202343) has the molecular formula C23H31N2+ and a molecular weight of 335.51 g/mol. Its IUPAC name is [(4S)-4-cyano-5-methyl-4-phenylhexyl]-methyl-(2-phenylethyl)azanium.

Molecular Properties

Compound Name[(4S)-4-cyano-5-methyl-4-phenylhexyl]-methyl-(2-phenylethyl)azanium
PubChem CID25202343
Molecular FormulaC23H31N2+
Molecular Weight335.51 g/mol
Exact Mass335.25
IUPAC Name[(4S)-4-cyano-5-methyl-4-phenylhexyl]-methyl-(2-phenylethyl)azanium
SMILESCC(C)[C@@](C#N)(CCC[NH+](C)CCc1ccccc1)c1ccccc1
InChIInChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3/p+1/t23-/m0/s1
InChIKeyDWAWDSVKAUWFHC-QHCPKHFHSA-O
XLogP3.64
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-cyano-5-methyl-4-phenylhexyl]-methyl-(2-phenylethyl)azanium?
The IUPAC name of [(4S)-4-cyano-5-methyl-4-phenylhexyl]-methyl-(2-phenylethyl)azanium (CID 25202343) is [(4S)-4-cyano-5-methyl-4-phenylhexyl]-methyl-(2-phenylethyl)azanium.
What is the SMILES notation for [(4S)-4-cyano-5-methyl-4-phenylhexyl]-methyl-(2-phenylethyl)azanium?
The canonical SMILES for [(4S)-4-cyano-5-methyl-4-phenylhexyl]-methyl-(2-phenylethyl)azanium is CC(C)[C@@](C#N)(CCC[NH+](C)CCc1ccccc1)c1ccccc1.
What is the InChIKey of [(4S)-4-cyano-5-methyl-4-phenylhexyl]-methyl-(2-phenylethyl)azanium?
The InChIKey is DWAWDSVKAUWFHC-QHCPKHFHSA-O. The full InChI is InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3/p+1/t23-/m0/s1.
What are the key properties of [(4S)-4-cyano-5-methyl-4-phenylhexyl]-methyl-(2-phenylethyl)azanium?
[(4S)-4-cyano-5-methyl-4-phenylhexyl]-methyl-(2-phenylethyl)azanium has a molecular weight of 335.51 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-cyano-5-methyl-4-phenylhexyl]-methyl-(2-phenylethyl)azanium is sourced from PubChem (CID 25202343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).