[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]azanium

C21H35ClNO+ — CID 7707397

IUPAC[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]azanium
SMILESCC[C@]1(C)C[C@@](CC[NH2+][C@@H](C)c2ccc(Cl)cc2)(C(C)C)CCO1
InChIInChI=1S/C21H34ClNO/c1-6-20(5)15-21(16(2)3,12-14-24-20)11-13-23-17(4)18-7-9-19(22)10-8-18/h7-10,16-17,23H,6,11-15H2,1-5H3/p+1/t17-,20+,21-/m0/s1
InChIKeyFRRPVDBEADNXFW-WMQCIHAUSA-O
MW352.97 g/mol
LogP4.98
Rot. Bonds7

About [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]azanium

[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]azanium (PubChem CID 7707397) has the molecular formula C21H35ClNO+ and a molecular weight of 352.97 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]azanium
PubChem CID7707397
Molecular FormulaC21H35ClNO+
Molecular Weight352.97 g/mol
Exact Mass352.24
IUPAC Name[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]azanium
SMILESCC[C@]1(C)C[C@@](CC[NH2+][C@@H](C)c2ccc(Cl)cc2)(C(C)C)CCO1
InChIInChI=1S/C21H34ClNO/c1-6-20(5)15-21(16(2)3,12-14-24-20)11-13-23-17(4)18-7-9-19(22)10-8-18/h7-10,16-17,23H,6,11-15H2,1-5H3/p+1/t17-,20+,21-/m0/s1
InChIKeyFRRPVDBEADNXFW-WMQCIHAUSA-O
XLogP4.98
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.97
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]azanium?
The IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]azanium (CID 7707397) is [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]azanium.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]azanium?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]azanium is CC[C@]1(C)C[C@@](CC[NH2+][C@@H](C)c2ccc(Cl)cc2)(C(C)C)CCO1.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]azanium?
The InChIKey is FRRPVDBEADNXFW-WMQCIHAUSA-O. The full InChI is InChI=1S/C21H34ClNO/c1-6-20(5)15-21(16(2)3,12-14-24-20)11-13-23-17(4)18-7-9-19(22)10-8-18/h7-10,16-17,23H,6,11-15H2,1-5H3/p+1/t17-,20+,21-/m0/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]azanium?
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]azanium has a molecular weight of 352.97 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]azanium is sourced from PubChem (CID 7707397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).