benzyl-[(4S)-2,2-dimethyloxan-4-yl]-(2-phenylethyl)azanium

C22H30NO+ — CID 1389651

IUPACbenzyl-[(4S)-2,2-dimethyloxan-4-yl]-(2-phenylethyl)azanium
SMILESCC1(C)C[C@@H]([NH+](CCc2ccccc2)Cc2ccccc2)CCO1
InChIInChI=1S/C22H29NO/c1-22(2)17-21(14-16-24-22)23(18-20-11-7-4-8-12-20)15-13-19-9-5-3-6-10-19/h3-12,21H,13-18H2,1-2H3/p+1/t21-/m0/s1
InChIKeyGAKCBJCFHBDGKB-NRFANRHFSA-O
MW324.49 g/mol
LogP3.27
Rot. Bonds6

About benzyl-[(4S)-2,2-dimethyloxan-4-yl]-(2-phenylethyl)azanium

benzyl-[(4S)-2,2-dimethyloxan-4-yl]-(2-phenylethyl)azanium (PubChem CID 1389651) has the molecular formula C22H30NO+ and a molecular weight of 324.49 g/mol. Its IUPAC name is benzyl-[(4S)-2,2-dimethyloxan-4-yl]-(2-phenylethyl)azanium.

Molecular Properties

Compound Namebenzyl-[(4S)-2,2-dimethyloxan-4-yl]-(2-phenylethyl)azanium
PubChem CID1389651
Molecular FormulaC22H30NO+
Molecular Weight324.49 g/mol
Exact Mass324.23
IUPAC Namebenzyl-[(4S)-2,2-dimethyloxan-4-yl]-(2-phenylethyl)azanium
SMILESCC1(C)C[C@@H]([NH+](CCc2ccccc2)Cc2ccccc2)CCO1
InChIInChI=1S/C22H29NO/c1-22(2)17-21(14-16-24-22)23(18-20-11-7-4-8-12-20)15-13-19-9-5-3-6-10-19/h3-12,21H,13-18H2,1-2H3/p+1/t21-/m0/s1
InChIKeyGAKCBJCFHBDGKB-NRFANRHFSA-O
XLogP3.27
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(4S)-2,2-dimethyloxan-4-yl]-(2-phenylethyl)azanium?
The IUPAC name of benzyl-[(4S)-2,2-dimethyloxan-4-yl]-(2-phenylethyl)azanium (CID 1389651) is benzyl-[(4S)-2,2-dimethyloxan-4-yl]-(2-phenylethyl)azanium.
What is the SMILES notation for benzyl-[(4S)-2,2-dimethyloxan-4-yl]-(2-phenylethyl)azanium?
The canonical SMILES for benzyl-[(4S)-2,2-dimethyloxan-4-yl]-(2-phenylethyl)azanium is CC1(C)C[C@@H]([NH+](CCc2ccccc2)Cc2ccccc2)CCO1.
What is the InChIKey of benzyl-[(4S)-2,2-dimethyloxan-4-yl]-(2-phenylethyl)azanium?
The InChIKey is GAKCBJCFHBDGKB-NRFANRHFSA-O. The full InChI is InChI=1S/C22H29NO/c1-22(2)17-21(14-16-24-22)23(18-20-11-7-4-8-12-20)15-13-19-9-5-3-6-10-19/h3-12,21H,13-18H2,1-2H3/p+1/t21-/m0/s1.
What are the key properties of benzyl-[(4S)-2,2-dimethyloxan-4-yl]-(2-phenylethyl)azanium?
benzyl-[(4S)-2,2-dimethyloxan-4-yl]-(2-phenylethyl)azanium has a molecular weight of 324.49 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(4S)-2,2-dimethyloxan-4-yl]-(2-phenylethyl)azanium is sourced from PubChem (CID 1389651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).