[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide

C28H32IN3O2 — CID 11273081

IUPAC[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide
SMILESC[n+]1ccc(N2CCCC2)c(C(=O)N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1.[I-]
InChIInChI=1S/C28H32N3O2.HI/c1-29-20-16-25(30-17-8-9-18-30)24(21-29)27(32)31-19-10-15-26(31)28(33,22-11-4-2-5-12-22)23-13-6-3-7-14-23;/h2-7,11-14,16,20-21,26,33H,8-10,15,17-19H2,1H3;1H/q+1;/p-1/t26-;/m0./s1
InChIKeyCGHSFYDMLBFLRF-SNYZSRNZSA-M
MW569.49 g/mol
LogP0.66
Rot. Bonds5

About [(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide

[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide (PubChem CID 11273081) has the molecular formula C28H32IN3O2 and a molecular weight of 569.49 g/mol. Its IUPAC name is [(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide.

Molecular Properties

Compound Name[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide
PubChem CID11273081
Molecular FormulaC28H32IN3O2
Molecular Weight569.49 g/mol
Exact Mass569.15
IUPAC Name[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide
SMILESC[n+]1ccc(N2CCCC2)c(C(=O)N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1.[I-]
InChIInChI=1S/C28H32N3O2.HI/c1-29-20-16-25(30-17-8-9-18-30)24(21-29)27(32)31-19-10-15-26(31)28(33,22-11-4-2-5-12-22)23-13-6-3-7-14-23;/h2-7,11-14,16,20-21,26,33H,8-10,15,17-19H2,1H3;1H/q+1;/p-1/t26-;/m0./s1
InChIKeyCGHSFYDMLBFLRF-SNYZSRNZSA-M
XLogP0.66
TPSA47.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.49
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-benzhydrylpyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide
CID 11215018
1-[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 3615185
[(2S)-2-[bis(3,5-dimethylphenyl)-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 23624806
3-[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3-oxopropanamide
CID 126842090
1-[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166414441
(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-sulfonic acid
CID 71426341
3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
CID 102304812
(2S)-1-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-2-trimethylsilylhexan-1-one
CID 132541746
tert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 101333766
[(2S)-1-dimethoxyphosphorylpyrrolidin-2-yl]-diphenylmethanol
CID 10642322
furan-2-yl-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone
CID 128974674
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 133113157

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide?
The IUPAC name of [(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide (CID 11273081) is [(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide.
What is the SMILES notation for [(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide?
The canonical SMILES for [(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide is C[n+]1ccc(N2CCCC2)c(C(=O)N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1.[I-].
What is the InChIKey of [(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide?
The InChIKey is CGHSFYDMLBFLRF-SNYZSRNZSA-M. The full InChI is InChI=1S/C28H32N3O2.HI/c1-29-20-16-25(30-17-8-9-18-30)24(21-29)27(32)31-19-10-15-26(31)28(33,22-11-4-2-5-12-22)23-13-6-3-7-14-23;/h2-7,11-14,16,20-21,26,33H,8-10,15,17-19H2,1H3;1H/q+1;/p-1/t26-;/m0./s1.
What are the key properties of [(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide?
[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide has a molecular weight of 569.49 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide is sourced from PubChem (CID 11273081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).