2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(1R)-1-(4-methoxyphenyl)ethyl]azanium

C24H34NO2+ — CID 6984897

IUPAC2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(1R)-1-(4-methoxyphenyl)ethyl]azanium
SMILESCOc1ccc([C@@H](C)[NH2+]CC[C@]2(c3ccccc3)CCOC(C)(C)C2)cc1
InChIInChI=1S/C24H33NO2/c1-19(20-10-12-22(26-4)13-11-20)25-16-14-24(21-8-6-5-7-9-21)15-17-27-23(2,3)18-24/h5-13,19,25H,14-18H2,1-4H3/p+1/t19-,24+/m1/s1
InChIKeyLYEDNWOKJZIYAU-DVECYGJZSA-O
MW368.54 g/mol
LogP4.24
Rot. Bonds7

About 2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(1R)-1-(4-methoxyphenyl)ethyl]azanium

2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(1R)-1-(4-methoxyphenyl)ethyl]azanium (PubChem CID 6984897) has the molecular formula C24H34NO2+ and a molecular weight of 368.54 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(1R)-1-(4-methoxyphenyl)ethyl]azanium.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(1R)-1-(4-methoxyphenyl)ethyl]azanium
PubChem CID6984897
Molecular FormulaC24H34NO2+
Molecular Weight368.54 g/mol
Exact Mass368.26
IUPAC Name2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(1R)-1-(4-methoxyphenyl)ethyl]azanium
SMILESCOc1ccc([C@@H](C)[NH2+]CC[C@]2(c3ccccc3)CCOC(C)(C)C2)cc1
InChIInChI=1S/C24H33NO2/c1-19(20-10-12-22(26-4)13-11-20)25-16-14-24(21-8-6-5-7-9-21)15-17-27-23(2,3)18-24/h5-13,19,25H,14-18H2,1-4H3/p+1/t19-,24+/m1/s1
InChIKeyLYEDNWOKJZIYAU-DVECYGJZSA-O
XLogP4.24
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(1R)-1-(4-methoxyphenyl)ethyl]azanium?
The IUPAC name of 2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(1R)-1-(4-methoxyphenyl)ethyl]azanium (CID 6984897) is 2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(1R)-1-(4-methoxyphenyl)ethyl]azanium.
What is the SMILES notation for 2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(1R)-1-(4-methoxyphenyl)ethyl]azanium?
The canonical SMILES for 2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(1R)-1-(4-methoxyphenyl)ethyl]azanium is COc1ccc([C@@H](C)[NH2+]CC[C@]2(c3ccccc3)CCOC(C)(C)C2)cc1.
What is the InChIKey of 2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(1R)-1-(4-methoxyphenyl)ethyl]azanium?
The InChIKey is LYEDNWOKJZIYAU-DVECYGJZSA-O. The full InChI is InChI=1S/C24H33NO2/c1-19(20-10-12-22(26-4)13-11-20)25-16-14-24(21-8-6-5-7-9-21)15-17-27-23(2,3)18-24/h5-13,19,25H,14-18H2,1-4H3/p+1/t19-,24+/m1/s1.
What are the key properties of 2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(1R)-1-(4-methoxyphenyl)ethyl]azanium?
2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(1R)-1-(4-methoxyphenyl)ethyl]azanium has a molecular weight of 368.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(1R)-1-(4-methoxyphenyl)ethyl]azanium is sourced from PubChem (CID 6984897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).