(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate

C18H28NO3+ — CID 58592321

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate
SMILESCOc1cc[n+](CC(=O)OC2CC(C)CCC2C(C)C)cc1
InChIInChI=1S/C18H28NO3/c1-13(2)16-6-5-14(3)11-17(16)22-18(20)12-19-9-7-15(21-4)8-10-19/h7-10,13-14,16-17H,5-6,11-12H2,1-4H3/q+1
InChIKeyMABXEHKCPZKLDC-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.99
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate (PubChem CID 58592321) has the molecular formula C18H28NO3+ and a molecular weight of 306.43 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate
PubChem CID58592321
Molecular FormulaC18H28NO3+
Molecular Weight306.43 g/mol
Exact Mass306.21
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate
SMILESCOc1cc[n+](CC(=O)OC2CC(C)CCC2C(C)C)cc1
InChIInChI=1S/C18H28NO3/c1-13(2)16-6-5-14(3)11-17(16)22-18(20)12-19-9-7-15(21-4)8-10-19/h7-10,13-14,16-17H,5-6,11-12H2,1-4H3/q+1
InChIKeyMABXEHKCPZKLDC-UHFFFAOYSA-N
XLogP2.99
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-carbamoylpyridin-1-ium-1-yl)acetate
CID 2853381
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 144774700
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
CID 175905801
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7897484
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate
CID 11058479
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
(5-methyl-2-propan-2-ylcyclohexyl) N-[2-(4-methoxyphenyl)ethyl]carbamate
CID 75252742
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate
CID 61308508

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate (CID 58592321) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate is COc1cc[n+](CC(=O)OC2CC(C)CCC2C(C)C)cc1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate?
The InChIKey is MABXEHKCPZKLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28NO3/c1-13(2)16-6-5-14(3)11-17(16)22-18(20)12-19-9-7-15(21-4)8-10-19/h7-10,13-14,16-17H,5-6,11-12H2,1-4H3/q+1.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate has a molecular weight of 306.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate is sourced from PubChem (CID 58592321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).