(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[cyclohexyl(phenyl)methyl]carbamate iodide

C22H33IN2O2 — CID 139674509

IUPAC(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[cyclohexyl(phenyl)methyl]carbamate iodide
SMILESC[N+]12CCC(CC1)C(OC(=O)NC(c1ccccc1)C1CCCCC1)C2.[I-]
InChIInChI=1S/C22H32N2O2.HI/c1-24-14-12-17(13-15-24)20(16-24)26-22(25)23-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2,4-5,8-9,17,19-21H,3,6-7,10-16H2,1H3;1H
InChIKeyOXFJDWBUDGOFEZ-UHFFFAOYSA-N
MW484.42 g/mol
LogP1.28
Rot. Bonds4

About (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[cyclohexyl(phenyl)methyl]carbamate iodide

(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[cyclohexyl(phenyl)methyl]carbamate iodide (PubChem CID 139674509) has the molecular formula C22H33IN2O2 and a molecular weight of 484.42 g/mol. Its IUPAC name is (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[cyclohexyl(phenyl)methyl]carbamate iodide.

Molecular Properties

Compound Name(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[cyclohexyl(phenyl)methyl]carbamate iodide
PubChem CID139674509
Molecular FormulaC22H33IN2O2
Molecular Weight484.42 g/mol
Exact Mass484.16
IUPAC Name(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[cyclohexyl(phenyl)methyl]carbamate iodide
SMILESC[N+]12CCC(CC1)C(OC(=O)NC(c1ccccc1)C1CCCCC1)C2.[I-]
InChIInChI=1S/C22H32N2O2.HI/c1-24-14-12-17(13-15-24)20(16-24)26-22(25)23-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2,4-5,8-9,17,19-21H,3,6-7,10-16H2,1H3;1H
InChIKeyOXFJDWBUDGOFEZ-UHFFFAOYSA-N
XLogP1.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylbutanoate
CID 854102
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 24811819
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate iodide
CID 90645357
N-[(R)-cyclohexyl(phenyl)methyl]cyclobutanecarboxamide
CID 39025533
(2S)-N-[(R)-cyclopentyl(phenyl)methyl]-3-methyl-2-phenylbutanamide
CID 7447883
N-[(S)-cyclohexyl(phenyl)methyl]-2-ethylsulfonylacetamide
CID 94493852
2-[[(S)-cyclohexyl(phenyl)methyl]carbamoylamino]propanediamide
CID 94187456
3-chloro-N-[cyclohexyl(phenyl)methyl]propanamide
CID 14208386
N-[(R)-cyclopentyl(phenyl)methyl]-4-methoxybenzamide
CID 978301
2-acetamido-N-[2-[[cyclohexyl(phenyl)methyl]amino]-2-oxoethyl]acetamide
CID 51091250
N-[(R)-cyclopentyl(phenyl)methyl]-2-(4-ethylsulfonylpiperazin-1-yl)acetamide
CID 129367856
4-[[cyclopentyl(phenyl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672939

Frequently Asked Questions

What is the IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[cyclohexyl(phenyl)methyl]carbamate iodide?
The IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[cyclohexyl(phenyl)methyl]carbamate iodide (CID 139674509) is (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[cyclohexyl(phenyl)methyl]carbamate iodide.
What is the SMILES notation for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[cyclohexyl(phenyl)methyl]carbamate iodide?
The canonical SMILES for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[cyclohexyl(phenyl)methyl]carbamate iodide is C[N+]12CCC(CC1)C(OC(=O)NC(c1ccccc1)C1CCCCC1)C2.[I-].
What is the InChIKey of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[cyclohexyl(phenyl)methyl]carbamate iodide?
The InChIKey is OXFJDWBUDGOFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2.HI/c1-24-14-12-17(13-15-24)20(16-24)26-22(25)23-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2,4-5,8-9,17,19-21H,3,6-7,10-16H2,1H3;1H.
What are the key properties of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[cyclohexyl(phenyl)methyl]carbamate iodide?
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[cyclohexyl(phenyl)methyl]carbamate iodide has a molecular weight of 484.42 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[cyclohexyl(phenyl)methyl]carbamate iodide is sourced from PubChem (CID 139674509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).