(3S,5S)-3,5-dimethyl-1-[4-(2,4,6-trimethylphenoxy)butyl]piperidin-1-ium

C20H34NO+ — CID 2182858

IUPAC(3S,5S)-3,5-dimethyl-1-[4-(2,4,6-trimethylphenoxy)butyl]piperidin-1-ium
SMILESCc1cc(C)c(OCCCC[NH+]2C[C@@H](C)C[C@H](C)C2)c(C)c1
InChIInChI=1S/C20H33NO/c1-15-11-18(4)20(19(5)12-15)22-9-7-6-8-21-13-16(2)10-17(3)14-21/h11-12,16-17H,6-10,13-14H2,1-5H3/p+1/t16-,17-/m0/s1
InChIKeyNAQIZGMKQAIMPZ-IRXDYDNUSA-O
MW304.50 g/mol
LogP3.33
Rot. Bonds6

About (3S,5S)-3,5-dimethyl-1-[4-(2,4,6-trimethylphenoxy)butyl]piperidin-1-ium

(3S,5S)-3,5-dimethyl-1-[4-(2,4,6-trimethylphenoxy)butyl]piperidin-1-ium (PubChem CID 2182858) has the molecular formula C20H34NO+ and a molecular weight of 304.50 g/mol. Its IUPAC name is (3S,5S)-3,5-dimethyl-1-[4-(2,4,6-trimethylphenoxy)butyl]piperidin-1-ium.

Molecular Properties

Compound Name(3S,5S)-3,5-dimethyl-1-[4-(2,4,6-trimethylphenoxy)butyl]piperidin-1-ium
PubChem CID2182858
Molecular FormulaC20H34NO+
Molecular Weight304.50 g/mol
Exact Mass304.26
IUPAC Name(3S,5S)-3,5-dimethyl-1-[4-(2,4,6-trimethylphenoxy)butyl]piperidin-1-ium
SMILESCc1cc(C)c(OCCCC[NH+]2C[C@@H](C)C[C@H](C)C2)c(C)c1
InChIInChI=1S/C20H33NO/c1-15-11-18(4)20(19(5)12-15)22-9-7-6-8-21-13-16(2)10-17(3)14-21/h11-12,16-17H,6-10,13-14H2,1-5H3/p+1/t16-,17-/m0/s1
InChIKeyNAQIZGMKQAIMPZ-IRXDYDNUSA-O
XLogP3.33
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium
CID 2300295
(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium
CID 7412941
(3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium
CID 2183526
2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]-3-methoxybenzaldehyde
CID 7380103
1-[4-(4-fluorophenoxy)butyl]-3,5-dimethylpiperidin-1-ium chloride
CID 44655913
(2R,6R)-4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholin-4-ium
CID 7413076
1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone
CID 7380047
(3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium
CID 7410808
ethane;2-hexoxy-1,3,5-trimethylbenzene
CID 143283157
5-(2,4,6-trimethylphenoxy)pentan-1-ol
CID 62228821
(3S,5S)-3,5-dimethyl-1-[4-(2-nitrophenoxy)butyl]piperidin-1-ium
CID 2184740
1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium
CID 2245875

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-dimethyl-1-[4-(2,4,6-trimethylphenoxy)butyl]piperidin-1-ium?
The IUPAC name of (3S,5S)-3,5-dimethyl-1-[4-(2,4,6-trimethylphenoxy)butyl]piperidin-1-ium (CID 2182858) is (3S,5S)-3,5-dimethyl-1-[4-(2,4,6-trimethylphenoxy)butyl]piperidin-1-ium.
What is the SMILES notation for (3S,5S)-3,5-dimethyl-1-[4-(2,4,6-trimethylphenoxy)butyl]piperidin-1-ium?
The canonical SMILES for (3S,5S)-3,5-dimethyl-1-[4-(2,4,6-trimethylphenoxy)butyl]piperidin-1-ium is Cc1cc(C)c(OCCCC[NH+]2C[C@@H](C)C[C@H](C)C2)c(C)c1.
What is the InChIKey of (3S,5S)-3,5-dimethyl-1-[4-(2,4,6-trimethylphenoxy)butyl]piperidin-1-ium?
The InChIKey is NAQIZGMKQAIMPZ-IRXDYDNUSA-O. The full InChI is InChI=1S/C20H33NO/c1-15-11-18(4)20(19(5)12-15)22-9-7-6-8-21-13-16(2)10-17(3)14-21/h11-12,16-17H,6-10,13-14H2,1-5H3/p+1/t16-,17-/m0/s1.
What are the key properties of (3S,5S)-3,5-dimethyl-1-[4-(2,4,6-trimethylphenoxy)butyl]piperidin-1-ium?
(3S,5S)-3,5-dimethyl-1-[4-(2,4,6-trimethylphenoxy)butyl]piperidin-1-ium has a molecular weight of 304.50 g/mol, XLogP of 3.33, 6 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-[4-(2,4,6-trimethylphenoxy)butyl]piperidin-1-ium is sourced from PubChem (CID 2182858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).