[(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

C31H42NO3+ — CID 53311181

IUPAC[(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
SMILESO=C(O[C@H]1C[N+]2(CCOCCc3ccccc3)CCC1CC2)C1(c2ccccc2)CCCCCC1
InChIInChI=1S/C31H42NO3/c33-30(31(18-9-1-2-10-19-31)28-13-7-4-8-14-28)35-29-25-32(20-15-27(29)16-21-32)22-24-34-23-17-26-11-5-3-6-12-26/h3-8,11-14,27,29H,1-2,9-10,15-25H2/q+1/t27?,29-,32?/m0/s1
InChIKeyWTHBMTUJGYRMGR-HAMJSAHASA-N
MW476.68 g/mol
LogP5.69
Rot. Bonds9

About [(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

[(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (PubChem CID 53311181) has the molecular formula C31H42NO3+ and a molecular weight of 476.68 g/mol. Its IUPAC name is [(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name[(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
PubChem CID53311181
Molecular FormulaC31H42NO3+
Molecular Weight476.68 g/mol
Exact Mass476.32
IUPAC Name[(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
SMILESO=C(O[C@H]1C[N+]2(CCOCCc3ccccc3)CCC1CC2)C1(c2ccccc2)CCCCCC1
InChIInChI=1S/C31H42NO3/c33-30(31(18-9-1-2-10-19-31)28-13-7-4-8-14-28)35-29-25-32(20-15-27(29)16-21-32)22-24-34-23-17-26-11-5-3-6-12-26/h3-8,11-14,27,29H,1-2,9-10,15-25H2/q+1/t27?,29-,32?/m0/s1
InChIKeyWTHBMTUJGYRMGR-HAMJSAHASA-N
XLogP5.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.68
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-[2-[(4-cyanophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 67027752
[(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 24991097
[1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 67310760
[(3R)-1-[3-(3-methylphenyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 162025016
[(3R)-1-[2-(N-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 58348378
[(3R)-1-(4-oxo-4-pyridin-2-ylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 157166479
[(3R)-1-(1,3-benzoxazol-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate;hydrochloride
CID 44554374
[1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 87351404
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate
CID 72545285
[(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 87351401
[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 75092268
[(3R)-1-[3-(6-methyl-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 58348370

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The IUPAC name of [(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (CID 53311181) is [(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.
What is the SMILES notation for [(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The canonical SMILES for [(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is O=C(O[C@H]1C[N+]2(CCOCCc3ccccc3)CCC1CC2)C1(c2ccccc2)CCCCCC1.
What is the InChIKey of [(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The InChIKey is WTHBMTUJGYRMGR-HAMJSAHASA-N. The full InChI is InChI=1S/C31H42NO3/c33-30(31(18-9-1-2-10-19-31)28-13-7-4-8-14-28)35-29-25-32(20-15-27(29)16-21-32)22-24-34-23-17-26-11-5-3-6-12-26/h3-8,11-14,27,29H,1-2,9-10,15-25H2/q+1/t27?,29-,32?/m0/s1.
What are the key properties of [(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
[(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate has a molecular weight of 476.68 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 53311181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).