(3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium

C16H26NO+ — CID 7410808

IUPAC(3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium
SMILESCc1cccc(OCC[NH+]2C[C@@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C16H25NO/c1-13-5-4-6-16(10-13)18-8-7-17-11-14(2)9-15(3)12-17/h4-6,10,14-15H,7-9,11-12H2,1-3H3/p+1/t14-,15-/m0/s1
InChIKeyQQBAVMQRULVQPC-GJZGRUSLSA-O
MW248.39 g/mol
LogP1.93
Rot. Bonds4

About (3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium

(3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium (PubChem CID 7410808) has the molecular formula C16H26NO+ and a molecular weight of 248.39 g/mol. Its IUPAC name is (3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium.

Molecular Properties

Compound Name(3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium
PubChem CID7410808
Molecular FormulaC16H26NO+
Molecular Weight248.39 g/mol
Exact Mass248.20
IUPAC Name(3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium
SMILESCc1cccc(OCC[NH+]2C[C@@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C16H25NO/c1-13-5-4-6-16(10-13)18-8-7-17-11-14(2)9-15(3)12-17/h4-6,10,14-15H,7-9,11-12H2,1-3H3/p+1/t14-,15-/m0/s1
InChIKeyQQBAVMQRULVQPC-GJZGRUSLSA-O
XLogP1.93
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium
CID 7412650
(3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium
CID 7410909
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
(3S,5S)-3,5-dimethyl-1-(2-naphthalen-1-yloxyethyl)piperidin-1-ium
CID 7377440
2-methyl-1-[2-(3-methylphenoxy)ethyl]cyclopropan-1-ol
CID 79333712
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium
CID 2183757
(3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium
CID 2183281
(3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium
CID 7410857
1,2-dimethyl-N-[2-(3-methylphenoxy)ethyl]piperidin-4-amine
CID 81334394
(2R,6S)-2,6-dimethyl-4-[2-(3-propan-2-yloxyphenoxy)ethyl]morpholin-4-ium
CID 7379890
(2S,6S)-2,6-dimethyl-4-[2-(3-propan-2-yloxyphenoxy)ethyl]morpholin-4-ium
CID 7379892

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium?
The IUPAC name of (3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium (CID 7410808) is (3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium.
What is the SMILES notation for (3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium?
The canonical SMILES for (3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium is Cc1cccc(OCC[NH+]2C[C@@H](C)C[C@H](C)C2)c1.
What is the InChIKey of (3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium?
The InChIKey is QQBAVMQRULVQPC-GJZGRUSLSA-O. The full InChI is InChI=1S/C16H25NO/c1-13-5-4-6-16(10-13)18-8-7-17-11-14(2)9-15(3)12-17/h4-6,10,14-15H,7-9,11-12H2,1-3H3/p+1/t14-,15-/m0/s1.
What are the key properties of (3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium?
(3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium has a molecular weight of 248.39 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium is sourced from PubChem (CID 7410808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).