tert-butyl N-[1-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyridin-1-ium-4-yl]carbamate

C34H41N2O3Si+ — CID 142425883

IUPACtert-butyl N-[1-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyridin-1-ium-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc[n+](Cc2ccccc2)c(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C34H40N2O3Si/c1-33(2,3)39-32(37)35-28-22-23-36(25-27-16-10-7-11-17-27)29(24-28)26-38-40(34(4,5)6,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h7-24H,25-26H2,1-6H3/p+1
InChIKeyGWDWQOPXYQIFGW-UHFFFAOYSA-O
MW553.80 g/mol
LogP6.45
Rot. Bonds8

About tert-butyl N-[1-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyridin-1-ium-4-yl]carbamate

tert-butyl N-[1-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyridin-1-ium-4-yl]carbamate (PubChem CID 142425883) has the molecular formula C34H41N2O3Si+ and a molecular weight of 553.80 g/mol. Its IUPAC name is tert-butyl N-[1-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyridin-1-ium-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyridin-1-ium-4-yl]carbamate
PubChem CID142425883
Molecular FormulaC34H41N2O3Si+
Molecular Weight553.80 g/mol
Exact Mass553.29
IUPAC Nametert-butyl N-[1-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyridin-1-ium-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc[n+](Cc2ccccc2)c(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C34H40N2O3Si/c1-33(2,3)39-32(37)35-28-22-23-36(25-27-16-10-7-11-17-27)29(24-28)26-38-40(34(4,5)6,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h7-24H,25-26H2,1-6H3/p+1
InChIKeyGWDWQOPXYQIFGW-UHFFFAOYSA-O
XLogP6.45
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.80
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-aminophenyl)methyl N-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]carbamate
CID 10791831
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl N-[6-[tert-butyl(diphenyl)silyl]oxyhexan-2-ylamino]carbamate
CID 59734160
benzyl (2R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 45142389
tert-butyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-oxopropan-2-yl]carbamate
CID 23240415
tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate
CID 162511256
tert-butyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-fluorobutan-2-yl]carbamate
CID 172759932
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175198201
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 69018009
tert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate
CID 102074695
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyridin-1-ium-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyridin-1-ium-4-yl]carbamate (CID 142425883) is tert-butyl N-[1-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyridin-1-ium-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyridin-1-ium-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyridin-1-ium-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cc[n+](Cc2ccccc2)c(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyridin-1-ium-4-yl]carbamate?
The InChIKey is GWDWQOPXYQIFGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H40N2O3Si/c1-33(2,3)39-32(37)35-28-22-23-36(25-27-16-10-7-11-17-27)29(24-28)26-38-40(34(4,5)6,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h7-24H,25-26H2,1-6H3/p+1.
What are the key properties of tert-butyl N-[1-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyridin-1-ium-4-yl]carbamate?
tert-butyl N-[1-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyridin-1-ium-4-yl]carbamate has a molecular weight of 553.80 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyridin-1-ium-4-yl]carbamate is sourced from PubChem (CID 142425883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).