2-[(2R,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl-[(1S)-1-thiophen-2-ylethyl]azanium

C23H34NOS+ — CID 7464224

IUPAC2-[(2R,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl-[(1S)-1-thiophen-2-ylethyl]azanium
SMILESCc1ccc([C@@]2(CC[NH2+][C@@H](C)c3cccs3)CCO[C@@H](C(C)C)C2)cc1
InChIInChI=1S/C23H33NOS/c1-17(2)21-16-23(12-14-25-21,20-9-7-18(3)8-10-20)11-13-24-19(4)22-6-5-15-26-22/h5-10,15,17,19,21,24H,11-14,16H2,1-4H3/p+1/t19-,21+,23-/m0/s1
InChIKeyCGUCFXKLVWDOLG-WPYKKVEZSA-O
MW372.60 g/mol
LogP4.84
Rot. Bonds7

About 2-[(2R,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl-[(1S)-1-thiophen-2-ylethyl]azanium

2-[(2R,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl-[(1S)-1-thiophen-2-ylethyl]azanium (PubChem CID 7464224) has the molecular formula C23H34NOS+ and a molecular weight of 372.60 g/mol. Its IUPAC name is 2-[(2R,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl-[(1S)-1-thiophen-2-ylethyl]azanium.

Molecular Properties

Compound Name2-[(2R,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl-[(1S)-1-thiophen-2-ylethyl]azanium
PubChem CID7464224
Molecular FormulaC23H34NOS+
Molecular Weight372.60 g/mol
Exact Mass372.24
IUPAC Name2-[(2R,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl-[(1S)-1-thiophen-2-ylethyl]azanium
SMILESCc1ccc([C@@]2(CC[NH2+][C@@H](C)c3cccs3)CCO[C@@H](C(C)C)C2)cc1
InChIInChI=1S/C23H33NOS/c1-17(2)21-16-23(12-14-25-21,20-9-7-18(3)8-10-20)11-13-24-19(4)22-6-5-15-26-22/h5-10,15,17,19,21,24H,11-14,16H2,1-4H3/p+1/t19-,21+,23-/m0/s1
InChIKeyCGUCFXKLVWDOLG-WPYKKVEZSA-O
XLogP4.84
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.60
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl-[(1S)-1-thiophen-2-ylethyl]azanium?
The IUPAC name of 2-[(2R,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl-[(1S)-1-thiophen-2-ylethyl]azanium (CID 7464224) is 2-[(2R,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl-[(1S)-1-thiophen-2-ylethyl]azanium.
What is the SMILES notation for 2-[(2R,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl-[(1S)-1-thiophen-2-ylethyl]azanium?
The canonical SMILES for 2-[(2R,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl-[(1S)-1-thiophen-2-ylethyl]azanium is Cc1ccc([C@@]2(CC[NH2+][C@@H](C)c3cccs3)CCO[C@@H](C(C)C)C2)cc1.
What is the InChIKey of 2-[(2R,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl-[(1S)-1-thiophen-2-ylethyl]azanium?
The InChIKey is CGUCFXKLVWDOLG-WPYKKVEZSA-O. The full InChI is InChI=1S/C23H33NOS/c1-17(2)21-16-23(12-14-25-21,20-9-7-18(3)8-10-20)11-13-24-19(4)22-6-5-15-26-22/h5-10,15,17,19,21,24H,11-14,16H2,1-4H3/p+1/t19-,21+,23-/m0/s1.
What are the key properties of 2-[(2R,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl-[(1S)-1-thiophen-2-ylethyl]azanium?
2-[(2R,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl-[(1S)-1-thiophen-2-ylethyl]azanium has a molecular weight of 372.60 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl-[(1S)-1-thiophen-2-ylethyl]azanium is sourced from PubChem (CID 7464224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).