[(2S)-3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]-propan-2-ylazanium

C16H34NO2+ — CID 6591526

IUPAC[(2S)-3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]-propan-2-ylazanium
SMILESCC(C)[NH2+]C[C@H](O)COC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H33NO2/c1-12(2)17-10-14(18)11-19-15-8-6-13(7-9-15)16(3,4)5/h12-15,17-18H,6-11H2,1-5H3/p+1/t13?,14-,15?/m0/s1
InChIKeyIRCTUCGANJLJNZ-SLTAFYQDSA-O
MW272.45 g/mol
LogP1.94
Rot. Bonds6

About [(2S)-3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]-propan-2-ylazanium

[(2S)-3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]-propan-2-ylazanium (PubChem CID 6591526) has the molecular formula C16H34NO2+ and a molecular weight of 272.45 g/mol. Its IUPAC name is [(2S)-3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]-propan-2-ylazanium.

Molecular Properties

Compound Name[(2S)-3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]-propan-2-ylazanium
PubChem CID6591526
Molecular FormulaC16H34NO2+
Molecular Weight272.45 g/mol
Exact Mass272.26
IUPAC Name[(2S)-3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]-propan-2-ylazanium
SMILESCC(C)[NH2+]C[C@H](O)COC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H33NO2/c1-12(2)17-10-14(18)11-19-15-8-6-13(7-9-15)16(3,4)5/h12-15,17-18H,6-11H2,1-5H3/p+1/t13?,14-,15?/m0/s1
InChIKeyIRCTUCGANJLJNZ-SLTAFYQDSA-O
XLogP1.94
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.45
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]-propan-2-ylazanium?
The IUPAC name of [(2S)-3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]-propan-2-ylazanium (CID 6591526) is [(2S)-3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]-propan-2-ylazanium.
What is the SMILES notation for [(2S)-3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]-propan-2-ylazanium?
The canonical SMILES for [(2S)-3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]-propan-2-ylazanium is CC(C)[NH2+]C[C@H](O)COC1CCC(C(C)(C)C)CC1.
What is the InChIKey of [(2S)-3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]-propan-2-ylazanium?
The InChIKey is IRCTUCGANJLJNZ-SLTAFYQDSA-O. The full InChI is InChI=1S/C16H33NO2/c1-12(2)17-10-14(18)11-19-15-8-6-13(7-9-15)16(3,4)5/h12-15,17-18H,6-11H2,1-5H3/p+1/t13?,14-,15?/m0/s1.
What are the key properties of [(2S)-3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]-propan-2-ylazanium?
[(2S)-3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]-propan-2-ylazanium has a molecular weight of 272.45 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]-propan-2-ylazanium is sourced from PubChem (CID 6591526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).