9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-1,3,5-triaza-9-azoniatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-6-amine

C36H46N5O2Si+ — CID 169273659

IUPAC9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-1,3,5-triaza-9-azoniatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-6-amine
SMILESCOc1ccc(CNc2ncnc3c2C[N+]2(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CCCCCN32)cc1
InChIInChI=1S/C36H46N5O2Si/c1-36(2,3)44(31-14-8-5-9-15-31,32-16-10-6-11-17-32)43-25-24-41-23-13-7-12-22-40(41)35-33(27-41)34(38-28-39-35)37-26-29-18-20-30(42-4)21-19-29/h5-6,8-11,14-21,28H,7,12-13,22-27H2,1-4H3,(H,37,38,39)/q+1
InChIKeyGRTRVRURGWGABW-UHFFFAOYSA-N
MW608.88 g/mol
LogP5.91
Rot. Bonds10

About 9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-1,3,5-triaza-9-azoniatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-6-amine

9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-1,3,5-triaza-9-azoniatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-6-amine (PubChem CID 169273659) has the molecular formula C36H46N5O2Si+ and a molecular weight of 608.88 g/mol. Its IUPAC name is 9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-1,3,5-triaza-9-azoniatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-6-amine.

Molecular Properties

Compound Name9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-1,3,5-triaza-9-azoniatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-6-amine
PubChem CID169273659
Molecular FormulaC36H46N5O2Si+
Molecular Weight608.88 g/mol
Exact Mass608.34
IUPAC Name9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-1,3,5-triaza-9-azoniatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-6-amine
SMILESCOc1ccc(CNc2ncnc3c2C[N+]2(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CCCCCN32)cc1
InChIInChI=1S/C36H46N5O2Si/c1-36(2,3)44(31-14-8-5-9-15-31,32-16-10-6-11-17-32)43-25-24-41-23-13-7-12-22-40(41)35-33(27-41)34(38-28-39-35)37-26-29-18-20-30(42-4)21-19-29/h5-6,8-11,14-21,28H,7,12-13,22-27H2,1-4H3,(H,37,38,39)/q+1
InChIKeyGRTRVRURGWGABW-UHFFFAOYSA-N
XLogP5.91
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.88
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-7,8,9,10,11,12-hexahydro-5H-pyrimido[4,5-b][1,5]diazecin-4-amine
CID 169273646
N-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine
CID 20910322
[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341646
N-[(4-methoxyphenyl)methyl]-6-piperidin-1-ylsulfonylquinazolin-4-amine
CID 155524525
7-[(3aR,6R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155667976
1-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19142653
4-N-[(4-methoxyphenyl)methyl]-6-phenoxypyrimidine-4,5-diamine
CID 19142606
(3R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-3-methylpentan-2-one
CID 11179358
4-N-(furan-2-ylmethyl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19142538
(2S)-1,4-bis[[tert-butyl(diphenyl)silyl]oxy]-N-[(2,4-dimethoxyphenyl)methyl]butan-2-amine
CID 140800503
4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 112892567
4-amino-6-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 118002770

Frequently Asked Questions

What is the IUPAC name of 9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-1,3,5-triaza-9-azoniatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-6-amine?
The IUPAC name of 9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-1,3,5-triaza-9-azoniatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-6-amine (CID 169273659) is 9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-1,3,5-triaza-9-azoniatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-6-amine.
What is the SMILES notation for 9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-1,3,5-triaza-9-azoniatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-6-amine?
The canonical SMILES for 9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-1,3,5-triaza-9-azoniatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-6-amine is COc1ccc(CNc2ncnc3c2C[N+]2(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CCCCCN32)cc1.
What is the InChIKey of 9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-1,3,5-triaza-9-azoniatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-6-amine?
The InChIKey is GRTRVRURGWGABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N5O2Si/c1-36(2,3)44(31-14-8-5-9-15-31,32-16-10-6-11-17-32)43-25-24-41-23-13-7-12-22-40(41)35-33(27-41)34(38-28-39-35)37-26-29-18-20-30(42-4)21-19-29/h5-6,8-11,14-21,28H,7,12-13,22-27H2,1-4H3,(H,37,38,39)/q+1.
What are the key properties of 9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-1,3,5-triaza-9-azoniatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-6-amine?
9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-1,3,5-triaza-9-azoniatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-6-amine has a molecular weight of 608.88 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-[(4-methoxyphenyl)methyl]-1,3,5-triaza-9-azoniatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-6-amine is sourced from PubChem (CID 169273659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).