(2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-1-ium-4-ol

C17H28NO+ — CID 7007075

IUPAC(2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-1-ium-4-ol
SMILESCc1ccc(C[C@]2(O)C[C@@H](C)[NH+](C)C[C@@H]2C)c(C)c1
InChIInChI=1S/C17H27NO/c1-12-6-7-16(13(2)8-12)10-17(19)9-15(4)18(5)11-14(17)3/h6-8,14-15,19H,9-11H2,1-5H3/p+1/t14-,15+,17+/m0/s1
InChIKeyWXJABLBQAGQBGM-ZMSDIMECSA-O
MW262.42 g/mol
LogP1.52
Rot. Bonds2

About (2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-1-ium-4-ol

(2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-1-ium-4-ol (PubChem CID 7007075) has the molecular formula C17H28NO+ and a molecular weight of 262.42 g/mol. Its IUPAC name is (2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name(2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-1-ium-4-ol
PubChem CID7007075
Molecular FormulaC17H28NO+
Molecular Weight262.42 g/mol
Exact Mass262.22
IUPAC Name(2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-1-ium-4-ol
SMILESCc1ccc(C[C@]2(O)C[C@@H](C)[NH+](C)C[C@@H]2C)c(C)c1
InChIInChI=1S/C17H27NO/c1-12-6-7-16(13(2)8-12)10-17(19)9-15(4)18(5)11-14(17)3/h6-8,14-15,19H,9-11H2,1-5H3/p+1/t14-,15+,17+/m0/s1
InChIKeyWXJABLBQAGQBGM-ZMSDIMECSA-O
XLogP1.52
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-ol
CID 7007076
(2R,4S,5S)-1,2,5-trimethyl-4-(2,4,6-trimethylphenyl)piperidin-1-ium-4-ol
CID 11911053
(9R)-1-[(2,4-dimethylphenyl)methyl]-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-ol
CID 7126740
1-[(2-chloro-4-methylphenyl)methyl]-2-methylcyclohexan-1-ol
CID 106866029
1-(cyclopropylmethyl)-2,4-dimethylbenzene
CID 156717993
3-[(2-methoxy-5-methylphenyl)methyl]-2-methylthian-3-ol
CID 79951679
(2S,4S,5S)-1,2,5-trimethyl-4-[(4-methylphenyl)methyl]piperidin-4-ol
CID 11871665
2,4,4-trimethyl-1-[(2,4,6-trimethylphenyl)methyl]cyclopentan-1-ol
CID 106663682
(NE)-N-[1-(2,4-dimethylphenyl)propan-2-ylidene]hydroxylamine
CID 24721590
2,4-dimethyl-1-(3-methyl-2-methylidenebut-3-enyl)benzene
CID 143489955
1-[(2,5-dimethylphenyl)methyl]-4-methylcyclohexan-1-ol
CID 54958001
1-ethyl-2,4-dimethylbenzene;propane
CID 143347602

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-1-ium-4-ol?
The IUPAC name of (2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-1-ium-4-ol (CID 7007075) is (2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-1-ium-4-ol.
What is the SMILES notation for (2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-1-ium-4-ol?
The canonical SMILES for (2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-1-ium-4-ol is Cc1ccc(C[C@]2(O)C[C@@H](C)[NH+](C)C[C@@H]2C)c(C)c1.
What is the InChIKey of (2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-1-ium-4-ol?
The InChIKey is WXJABLBQAGQBGM-ZMSDIMECSA-O. The full InChI is InChI=1S/C17H27NO/c1-12-6-7-16(13(2)8-12)10-17(19)9-15(4)18(5)11-14(17)3/h6-8,14-15,19H,9-11H2,1-5H3/p+1/t14-,15+,17+/m0/s1.
What are the key properties of (2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-1-ium-4-ol?
(2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-1-ium-4-ol has a molecular weight of 262.42 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-1-ium-4-ol is sourced from PubChem (CID 7007075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).