(3R)-1-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-3-methylpiperidin-1-ium

C19H32NO+ — CID 7410666

IUPAC(3R)-1-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-3-methylpiperidin-1-ium
SMILESCc1ccc(C(C)(C)C)c(OCC[NH+]2CCC[C@@H](C)C2)c1
InChIInChI=1S/C19H31NO/c1-15-8-9-17(19(3,4)5)18(13-15)21-12-11-20-10-6-7-16(2)14-20/h8-9,13,16H,6-7,10-12,14H2,1-5H3/p+1/t16-/m1/s1
InChIKeyPICXSYRGOPRWNV-MRXNPFEDSA-O
MW290.47 g/mol
LogP2.99
Rot. Bonds4

About (3R)-1-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-3-methylpiperidin-1-ium

(3R)-1-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-3-methylpiperidin-1-ium (PubChem CID 7410666) has the molecular formula C19H32NO+ and a molecular weight of 290.47 g/mol. Its IUPAC name is (3R)-1-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-3-methylpiperidin-1-ium.

Molecular Properties

Compound Name(3R)-1-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-3-methylpiperidin-1-ium
PubChem CID7410666
Molecular FormulaC19H32NO+
Molecular Weight290.47 g/mol
Exact Mass290.25
IUPAC Name(3R)-1-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-3-methylpiperidin-1-ium
SMILESCc1ccc(C(C)(C)C)c(OCC[NH+]2CCC[C@@H](C)C2)c1
InChIInChI=1S/C19H31NO/c1-15-8-9-17(19(3,4)5)18(13-15)21-12-11-20-10-6-7-16(2)14-20/h8-9,13,16H,6-7,10-12,14H2,1-5H3/p+1/t16-/m1/s1
InChIKeyPICXSYRGOPRWNV-MRXNPFEDSA-O
XLogP2.99
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium
CID 2181267
(3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium
CID 2297151
1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene
CID 43135637
1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone
CID 7379412
(3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2182374
(2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 2183741
3-[2-(2-tert-butyl-5-methylphenoxy)ethyl]azetidine
CID 107391583
(2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2181612
2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene
CID 43165224
1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]piperidin-1-ium
CID 7381548
2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7380178
2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379355

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-3-methylpiperidin-1-ium?
The IUPAC name of (3R)-1-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-3-methylpiperidin-1-ium (CID 7410666) is (3R)-1-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-3-methylpiperidin-1-ium.
What is the SMILES notation for (3R)-1-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-3-methylpiperidin-1-ium?
The canonical SMILES for (3R)-1-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-3-methylpiperidin-1-ium is Cc1ccc(C(C)(C)C)c(OCC[NH+]2CCC[C@@H](C)C2)c1.
What is the InChIKey of (3R)-1-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-3-methylpiperidin-1-ium?
The InChIKey is PICXSYRGOPRWNV-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H31NO/c1-15-8-9-17(19(3,4)5)18(13-15)21-12-11-20-10-6-7-16(2)14-20/h8-9,13,16H,6-7,10-12,14H2,1-5H3/p+1/t16-/m1/s1.
What are the key properties of (3R)-1-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-3-methylpiperidin-1-ium?
(3R)-1-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-3-methylpiperidin-1-ium has a molecular weight of 290.47 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-3-methylpiperidin-1-ium is sourced from PubChem (CID 7410666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).