(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride

C18H33ClN2O2 — CID 44655220

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride
SMILESCC1CCC(C(C)C)C(OC(=O)C[N+]23CCN(CC2)CC3)C1.[Cl-]
InChIInChI=1S/C18H33N2O2.ClH/c1-14(2)16-5-4-15(3)12-17(16)22-18(21)13-20-9-6-19(7-10-20)8-11-20;/h14-17H,4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyGQSKUJVNWSRJTL-UHFFFAOYSA-M
MW344.93 g/mol
LogP-0.86
Rot. Bonds4

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride

(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride (PubChem CID 44655220) has the molecular formula C18H33ClN2O2 and a molecular weight of 344.93 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride
PubChem CID44655220
Molecular FormulaC18H33ClN2O2
Molecular Weight344.93 g/mol
Exact Mass344.22
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride
SMILESCC1CCC(C(C)C)C(OC(=O)C[N+]23CCN(CC2)CC3)C1.[Cl-]
InChIInChI=1S/C18H33N2O2.ClH/c1-14(2)16-5-4-15(3)12-17(16)22-18(21)13-20-9-6-19(7-10-20)8-11-20;/h14-17H,4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyGQSKUJVNWSRJTL-UHFFFAOYSA-M
XLogP-0.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.93
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate
CID 6564403
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
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
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
CID 175905801
[(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) 2-(4-methylpiperidin-1-yl)acetate
CID 3221410
(5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate
CID 2750806
(5-methyl-2-propan-2-ylcyclohexyl) 2-piperidin-1-ylacetate
CID 3092154
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-aminoacetate;hydrochloride
CID 67305263
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride (CID 44655220) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride is CC1CCC(C(C)C)C(OC(=O)C[N+]23CCN(CC2)CC3)C1.[Cl-].
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride?
The InChIKey is GQSKUJVNWSRJTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H33N2O2.ClH/c1-14(2)16-5-4-15(3)12-17(16)22-18(21)13-20-9-6-19(7-10-20)8-11-20;/h14-17H,4-13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride?
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride has a molecular weight of 344.93 g/mol, XLogP of -0.86, 4 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-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride is sourced from PubChem (CID 44655220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).