tributyl-[(2S)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane

C36H51NO2Sn — CID 135050729

IUPACtributyl-[(2S)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)[C@H]1C(COCOC)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H24NO2.3C4H9.Sn/c1-26-19-27-18-23-17-25(23)24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;3*1-3-4-2;/h2-17,23H,18-19H2,1H3;3*1,3-4H2,2H3;
InChIKeyOELPZSPMAHGOIK-UHFFFAOYSA-N
MW648.52 g/mol
LogP9.04
Rot. Bonds18

About tributyl-[(2S)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane

tributyl-[(2S)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane (PubChem CID 135050729) has the molecular formula C36H51NO2Sn and a molecular weight of 648.52 g/mol. Its IUPAC name is tributyl-[(2S)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane.

Molecular Properties

Compound Nametributyl-[(2S)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane
PubChem CID135050729
Molecular FormulaC36H51NO2Sn
Molecular Weight648.52 g/mol
Exact Mass649.29
IUPAC Nametributyl-[(2S)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)[C@H]1C(COCOC)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H24NO2.3C4H9.Sn/c1-26-19-27-18-23-17-25(23)24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;3*1-3-4-2;/h2-17,23H,18-19H2,1H3;3*1,3-4H2,2H3;
InChIKeyOELPZSPMAHGOIK-UHFFFAOYSA-N
XLogP9.04
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.52
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

tributyl-[(2S,3R)-3-(methoxymethoxy)-1-tritylaziridin-2-yl]stannane
CID 134883974
(2R,3S)-1-benzyl-2-(methoxymethoxymethyl)-3-pentylaziridine
CID 101172450
methyl 4-[(2R,3R)-3-(phenylmethoxymethyl)-1-tritylaziridin-2-yl]benzoate
CID 102054850
tributyl-[(1S,2R,3S)-1-butyl-2-(methoxymethoxymethyl)-3-tributylstannylcyclopropyl]stannane
CID 134889001
1-tert-butyl-4-[(1S,2S,3R)-2-(methoxymethoxymethyl)-3-phenylcyclopropyl]benzene
CID 134950304
tert-butylbenzene;hexane
CID 175254424
tributyl(methoxymethoxymethyl)stannane
CID 4193592
(2R)-2-phenylhexan-2-amine;hydrochloride
CID 53487309
(1R,2R)-1-tributylstannyl-2-(tritylamino)propan-1-ol
CID 134884047
tributyl-[1-(2-trityloxyethyl)imidazol-4-yl]stannane
CID 90407313
sulfane;bis(tributyl(phenyl)stannane)
CID 67835272
1-octadecoxy-1-phenylethanol
CID 175437177

Frequently Asked Questions

What is the IUPAC name of tributyl-[(2S)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane?
The IUPAC name of tributyl-[(2S)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane (CID 135050729) is tributyl-[(2S)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane.
What is the SMILES notation for tributyl-[(2S)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane?
The canonical SMILES for tributyl-[(2S)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane is CCCC[Sn](CCCC)(CCCC)[C@H]1C(COCOC)N1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tributyl-[(2S)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane?
The InChIKey is OELPZSPMAHGOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24NO2.3C4H9.Sn/c1-26-19-27-18-23-17-25(23)24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;3*1-3-4-2;/h2-17,23H,18-19H2,1H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[(2S)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane?
tributyl-[(2S)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane has a molecular weight of 648.52 g/mol, XLogP of 9.04, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(2S)-3-(methoxymethoxymethyl)-1-tritylaziridin-2-yl]stannane is sourced from PubChem (CID 135050729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).