trimethyl-[[(2S)-1-[(2R,3S)-2-methyl-4-nitro-3-phenylbutylidene]pyrrolidin-1-ium-2-yl]-diphenylmethoxy]silane

C31H39N2O3Si+ — CID 134838759

IUPACtrimethyl-[[(2S)-1-[(2R,3S)-2-methyl-4-nitro-3-phenylbutylidene]pyrrolidin-1-ium-2-yl]-diphenylmethoxy]silane
SMILESC[C@@H](/C=[N+]1\CCC[C@H]1C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C31H39N2O3Si/c1-25(29(24-33(34)35)26-15-8-5-9-16-26)23-32-22-14-21-30(32)31(36-37(2,3)4,27-17-10-6-11-18-27)28-19-12-7-13-20-28/h5-13,15-20,23,25,29-30H,14,21-22,24H2,1-4H3/q+1/b32-23+/t25-,29-,30-/m0/s1
InChIKeyJKMZBGSEBLRPLS-JDKMDMBYSA-N
MW515.75 g/mol
LogP6.72
Rot. Bonds10

About trimethyl-[[(2S)-1-[(2R,3S)-2-methyl-4-nitro-3-phenylbutylidene]pyrrolidin-1-ium-2-yl]-diphenylmethoxy]silane

trimethyl-[[(2S)-1-[(2R,3S)-2-methyl-4-nitro-3-phenylbutylidene]pyrrolidin-1-ium-2-yl]-diphenylmethoxy]silane (PubChem CID 134838759) has the molecular formula C31H39N2O3Si+ and a molecular weight of 515.75 g/mol. Its IUPAC name is trimethyl-[[(2S)-1-[(2R,3S)-2-methyl-4-nitro-3-phenylbutylidene]pyrrolidin-1-ium-2-yl]-diphenylmethoxy]silane.

Molecular Properties

Compound Nametrimethyl-[[(2S)-1-[(2R,3S)-2-methyl-4-nitro-3-phenylbutylidene]pyrrolidin-1-ium-2-yl]-diphenylmethoxy]silane
PubChem CID134838759
Molecular FormulaC31H39N2O3Si+
Molecular Weight515.75 g/mol
Exact Mass515.27
IUPAC Nametrimethyl-[[(2S)-1-[(2R,3S)-2-methyl-4-nitro-3-phenylbutylidene]pyrrolidin-1-ium-2-yl]-diphenylmethoxy]silane
SMILESC[C@@H](/C=[N+]1\CCC[C@H]1C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C31H39N2O3Si/c1-25(29(24-33(34)35)26-15-8-5-9-16-26)23-32-22-14-21-30(32)31(36-37(2,3)4,27-17-10-6-11-18-27)28-19-12-7-13-20-28/h5-13,15-20,23,25,29-30H,14,21-22,24H2,1-4H3/q+1/b32-23+/t25-,29-,30-/m0/s1
InChIKeyJKMZBGSEBLRPLS-JDKMDMBYSA-N
XLogP6.72
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.75
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[diphenyl-[1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane
CID 53310428
[[(2S)-1-[(1S,2S,3S,4R)-3-tert-butyl-2-nitro-4-propan-2-ylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane
CID 101804318
[diphenyl-[(2S)-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane
CID 102099897
trimethyl-[[(2S)-1-[(4S,5R,6R)-3-methyl-2-oxido-4-phenyl-5-propan-2-yl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]silane
CID 102580761
[[(2S)-1-[(4S,5R,6R)-3,5-dimethyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane
CID 102580765
trimethyl-[[(2S)-1-[(2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]silane
CID 134838471
trimethyl-[[(2S)-1-[(4S,5R)-5-methyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]silane
CID 134838472
trimethyl-[[(2S)-1-[(E,3R)-2-methyl-4-nitro-3-phenylbut-1-enyl]pyrrolidin-2-yl]-diphenylmethoxy]silane
CID 134838473
[[(2S)-1-[(3R,4S)-2,2-dimethyl-4-nitro-3-phenylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane
CID 134838677
(1R,2S,3R,4R)-4-[[(2S)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]methyl]-3-methyl-2-nitrocyclohexan-1-olate
CID 134940128
[diphenyl-[(2S)-1-prop-2-enylidenepyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane
CID 134942214
[[(2S)-1-[(2S,3S,4R)-3-tert-butyl-2-nitro-4-propan-2-ylcyclobutyl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane
CID 135004294

Frequently Asked Questions

What is the IUPAC name of trimethyl-[[(2S)-1-[(2R,3S)-2-methyl-4-nitro-3-phenylbutylidene]pyrrolidin-1-ium-2-yl]-diphenylmethoxy]silane?
The IUPAC name of trimethyl-[[(2S)-1-[(2R,3S)-2-methyl-4-nitro-3-phenylbutylidene]pyrrolidin-1-ium-2-yl]-diphenylmethoxy]silane (CID 134838759) is trimethyl-[[(2S)-1-[(2R,3S)-2-methyl-4-nitro-3-phenylbutylidene]pyrrolidin-1-ium-2-yl]-diphenylmethoxy]silane.
What is the SMILES notation for trimethyl-[[(2S)-1-[(2R,3S)-2-methyl-4-nitro-3-phenylbutylidene]pyrrolidin-1-ium-2-yl]-diphenylmethoxy]silane?
The canonical SMILES for trimethyl-[[(2S)-1-[(2R,3S)-2-methyl-4-nitro-3-phenylbutylidene]pyrrolidin-1-ium-2-yl]-diphenylmethoxy]silane is C[C@@H](/C=[N+]1\CCC[C@H]1C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of trimethyl-[[(2S)-1-[(2R,3S)-2-methyl-4-nitro-3-phenylbutylidene]pyrrolidin-1-ium-2-yl]-diphenylmethoxy]silane?
The InChIKey is JKMZBGSEBLRPLS-JDKMDMBYSA-N. The full InChI is InChI=1S/C31H39N2O3Si/c1-25(29(24-33(34)35)26-15-8-5-9-16-26)23-32-22-14-21-30(32)31(36-37(2,3)4,27-17-10-6-11-18-27)28-19-12-7-13-20-28/h5-13,15-20,23,25,29-30H,14,21-22,24H2,1-4H3/q+1/b32-23+/t25-,29-,30-/m0/s1.
What are the key properties of trimethyl-[[(2S)-1-[(2R,3S)-2-methyl-4-nitro-3-phenylbutylidene]pyrrolidin-1-ium-2-yl]-diphenylmethoxy]silane?
trimethyl-[[(2S)-1-[(2R,3S)-2-methyl-4-nitro-3-phenylbutylidene]pyrrolidin-1-ium-2-yl]-diphenylmethoxy]silane has a molecular weight of 515.75 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[(2S)-1-[(2R,3S)-2-methyl-4-nitro-3-phenylbutylidene]pyrrolidin-1-ium-2-yl]-diphenylmethoxy]silane is sourced from PubChem (CID 134838759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).