(2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol

C18H30NO2+ — CID 7178968

IUPAC(2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(C)c(OC[C@@H](O)C[NH+]2CCC(C)CC2)c1
InChIInChI=1S/C18H29NO2/c1-13-5-7-19(8-6-13)11-17(20)12-21-18-10-14(2)9-15(3)16(18)4/h9-10,13,17,20H,5-8,11-12H2,1-4H3/p+1/t17-/m0/s1
InChIKeyRYQYCTJYFBUKCM-KRWDZBQOSA-O
MW292.44 g/mol
LogP1.67
Rot. Bonds5

About (2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol

(2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol (PubChem CID 7178968) has the molecular formula C18H30NO2+ and a molecular weight of 292.44 g/mol. Its IUPAC name is (2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol
PubChem CID7178968
Molecular FormulaC18H30NO2+
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name(2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(C)c(OC[C@@H](O)C[NH+]2CCC(C)CC2)c1
InChIInChI=1S/C18H29NO2/c1-13-5-7-19(8-6-13)11-17(20)12-21-18-10-14(2)9-15(3)16(18)4/h9-10,13,17,20H,5-8,11-12H2,1-4H3/p+1/t17-/m0/s1
InChIKeyRYQYCTJYFBUKCM-KRWDZBQOSA-O
XLogP1.67
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol with MolForge

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Related Compounds

(2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 7178944
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 7178989
(2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 6948220
(2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7329915
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460
(2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7165638
(2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7058695
1-(3-methylpiperidin-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
CID 16798660
(2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6948198
methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate
CID 7165734
N-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide
CID 7166476
(2R)-1-(2,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 11881754

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol (CID 7178968) is (2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol is Cc1cc(C)c(C)c(OC[C@@H](O)C[NH+]2CCC(C)CC2)c1.
What is the InChIKey of (2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol?
The InChIKey is RYQYCTJYFBUKCM-KRWDZBQOSA-O. The full InChI is InChI=1S/C18H29NO2/c1-13-5-7-19(8-6-13)11-17(20)12-21-18-10-14(2)9-15(3)16(18)4/h9-10,13,17,20H,5-8,11-12H2,1-4H3/p+1/t17-/m0/s1.
What are the key properties of (2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol?
(2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol has a molecular weight of 292.44 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 7178968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).