tert-butyl-[(5R)-3,5-diazidocyclohexyl]oxy-dimethylsilane;cis-(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,3-diamine;methane;methanol

C26H60N8O3Si2 — CID 158415129

IUPACtert-butyl-[(5R)-3,5-diazidocyclohexyl]oxy-dimethylsilane;cis-(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,3-diamine;methane;methanol
SMILESC.CC(C)(C)[Si](C)(C)OC1CC(N=[N+]=[N-])C[C@@H](N=[N+]=[N-])C1.CC(C)(C)[Si](C)(C)OC1C[C@@H](N)C[C@@H](N)C1.CO
InChIInChI=1S/C12H24N6OSi.C12H28N2OSi.CH4O.CH4/c1-12(2,3)20(4,5)19-11-7-9(15-17-13)6-10(8-11)16-18-14;1-12(2,3)16(4,5)15-11-7-9(13)6-10(14)8-11;1-2;/h9-11H,6-8H2,1-5H3;9-11H,6-8,13-14H2,1-5H3;2H,1H3;1H4/t9-,10?,11?;9-,10+,11?;;/m1.../s1
InChIKeyGZUIKPJEQNCDLM-WTUKCVEUSA-N
MW588.99 g/mol
LogP7.38
Rot. Bonds6

About tert-butyl-[(5R)-3,5-diazidocyclohexyl]oxy-dimethylsilane;cis-(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,3-diamine;methane;methanol

tert-butyl-[(5R)-3,5-diazidocyclohexyl]oxy-dimethylsilane;cis-(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,3-diamine;methane;methanol (PubChem CID 158415129) has the molecular formula C26H60N8O3Si2 and a molecular weight of 588.99 g/mol. Its IUPAC name is tert-butyl-[(5R)-3,5-diazidocyclohexyl]oxy-dimethylsilane;cis-(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,3-diamine;methane;methanol.

Molecular Properties

Compound Nametert-butyl-[(5R)-3,5-diazidocyclohexyl]oxy-dimethylsilane;cis-(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,3-diamine;methane;methanol
PubChem CID158415129
Molecular FormulaC26H60N8O3Si2
Molecular Weight588.99 g/mol
Exact Mass588.43
IUPAC Nametert-butyl-[(5R)-3,5-diazidocyclohexyl]oxy-dimethylsilane;cis-(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,3-diamine;methane;methanol
SMILESC.CC(C)(C)[Si](C)(C)OC1CC(N=[N+]=[N-])C[C@@H](N=[N+]=[N-])C1.CC(C)(C)[Si](C)(C)OC1C[C@@H](N)C[C@@H](N)C1.CO
InChIInChI=1S/C12H24N6OSi.C12H28N2OSi.CH4O.CH4/c1-12(2,3)20(4,5)19-11-7-9(15-17-13)6-10(8-11)16-18-14;1-12(2,3)16(4,5)15-11-7-9(13)6-10(14)8-11;1-2;/h9-11H,6-8H2,1-5H3;9-11H,6-8,13-14H2,1-5H3;2H,1H3;1H4/t9-,10?,11?;9-,10+,11?;;/m1.../s1
InChIKeyGZUIKPJEQNCDLM-WTUKCVEUSA-N
XLogP7.38
TPSA188.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.99
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]methanol
CID 66698189
[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]methanethiol
CID 171781505
cis-(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,3-diol
CID 11791488
tert-butyl-dimethyl-[[(5R)-6-oxabicyclo[3.1.0]hexan-3-yl]oxy]silane
CID 89397580
[(3aS,4R,5R,6R,6aS)-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy-tert-butyl-dimethylsilane
CID 10813158
[(1R,2S,6R)-2-azido-6-methoxycyclohexyl]oxy-tert-butyl-dimethylsilane
CID 123169753
3-[tert-butyl(dimethyl)silyl]oxy-N-methylcyclobutan-1-amine
CID 170768326
3-trimethylsilyloxycyclobutan-1-amine
CID 116530728
1-[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]ethanamine
CID 71279786
[(3S,5S)-5-[tert-butyl(dimethyl)silyl]oxyoxan-3-yl]methanol
CID 67078431
cis-(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-ol
CID 14172793
(2R,6R,9R,12R,16S,17E)-9-azido-17-(1-fluoroethylidene)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane;tert-butyl-[[(2R,6R,9S,12R,16S,17E)-17-(1-fluoroethylidene)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl]oxy]-dimethylsilane;(2R,6R,9R,12R,16S,17E)-17-(1-fluoroethylidene)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-amine;(2R,6R,9S,12R,16S,17E)-17-(1-fluoroethylidene)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-ol
CID 158024078

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(5R)-3,5-diazidocyclohexyl]oxy-dimethylsilane;cis-(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,3-diamine;methane;methanol?
The IUPAC name of tert-butyl-[(5R)-3,5-diazidocyclohexyl]oxy-dimethylsilane;cis-(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,3-diamine;methane;methanol (CID 158415129) is tert-butyl-[(5R)-3,5-diazidocyclohexyl]oxy-dimethylsilane;cis-(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,3-diamine;methane;methanol.
What is the SMILES notation for tert-butyl-[(5R)-3,5-diazidocyclohexyl]oxy-dimethylsilane;cis-(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,3-diamine;methane;methanol?
The canonical SMILES for tert-butyl-[(5R)-3,5-diazidocyclohexyl]oxy-dimethylsilane;cis-(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,3-diamine;methane;methanol is C.CC(C)(C)[Si](C)(C)OC1CC(N=[N+]=[N-])C[C@@H](N=[N+]=[N-])C1.CC(C)(C)[Si](C)(C)OC1C[C@@H](N)C[C@@H](N)C1.CO.
What is the InChIKey of tert-butyl-[(5R)-3,5-diazidocyclohexyl]oxy-dimethylsilane;cis-(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,3-diamine;methane;methanol?
The InChIKey is GZUIKPJEQNCDLM-WTUKCVEUSA-N. The full InChI is InChI=1S/C12H24N6OSi.C12H28N2OSi.CH4O.CH4/c1-12(2,3)20(4,5)19-11-7-9(15-17-13)6-10(8-11)16-18-14;1-12(2,3)16(4,5)15-11-7-9(13)6-10(14)8-11;1-2;/h9-11H,6-8H2,1-5H3;9-11H,6-8,13-14H2,1-5H3;2H,1H3;1H4/t9-,10?,11?;9-,10+,11?;;/m1.../s1.
What are the key properties of tert-butyl-[(5R)-3,5-diazidocyclohexyl]oxy-dimethylsilane;cis-(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,3-diamine;methane;methanol?
tert-butyl-[(5R)-3,5-diazidocyclohexyl]oxy-dimethylsilane;cis-(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,3-diamine;methane;methanol has a molecular weight of 588.99 g/mol, XLogP of 7.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(5R)-3,5-diazidocyclohexyl]oxy-dimethylsilane;cis-(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,3-diamine;methane;methanol is sourced from PubChem (CID 158415129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).