1-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]piperidin-1-ium

C21H34NO+ — CID 6981772

IUPAC1-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]piperidin-1-ium
SMILESCC(C)[C@@H]1C[C@](CC[NH+]2CCCCC2)(c2ccccc2)CCO1
InChIInChI=1S/C21H33NO/c1-18(2)20-17-21(12-16-23-20,19-9-5-3-6-10-19)11-15-22-13-7-4-8-14-22/h3,5-6,9-10,18,20H,4,7-8,11-17H2,1-2H3/p+1/t20-,21+/m0/s1
InChIKeyUFMQWLIDSQXQNS-LEWJYISDSA-O
MW316.51 g/mol
LogP3.22
Rot. Bonds5

About 1-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]piperidin-1-ium

1-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]piperidin-1-ium (PubChem CID 6981772) has the molecular formula C21H34NO+ and a molecular weight of 316.51 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]piperidin-1-ium.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]piperidin-1-ium
PubChem CID6981772
Molecular FormulaC21H34NO+
Molecular Weight316.51 g/mol
Exact Mass316.26
IUPAC Name1-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]piperidin-1-ium
SMILESCC(C)[C@@H]1C[C@](CC[NH+]2CCCCC2)(c2ccccc2)CCO1
InChIInChI=1S/C21H33NO/c1-18(2)20-17-21(12-16-23-20,19-9-5-3-6-10-19)11-15-22-13-7-4-8-14-22/h3,5-6,9-10,18,20H,4,7-8,11-17H2,1-2H3/p+1/t20-,21+/m0/s1
InChIKeyUFMQWLIDSQXQNS-LEWJYISDSA-O
XLogP3.22
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]piperidin-1-ium?
The IUPAC name of 1-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]piperidin-1-ium (CID 6981772) is 1-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]piperidin-1-ium.
What is the SMILES notation for 1-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]piperidin-1-ium?
The canonical SMILES for 1-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]piperidin-1-ium is CC(C)[C@@H]1C[C@](CC[NH+]2CCCCC2)(c2ccccc2)CCO1.
What is the InChIKey of 1-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]piperidin-1-ium?
The InChIKey is UFMQWLIDSQXQNS-LEWJYISDSA-O. The full InChI is InChI=1S/C21H33NO/c1-18(2)20-17-21(12-16-23-20,19-9-5-3-6-10-19)11-15-22-13-7-4-8-14-22/h3,5-6,9-10,18,20H,4,7-8,11-17H2,1-2H3/p+1/t20-,21+/m0/s1.
What are the key properties of 1-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]piperidin-1-ium?
1-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]piperidin-1-ium has a molecular weight of 316.51 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]piperidin-1-ium is sourced from PubChem (CID 6981772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).