1-cyclopenta-2,4-dien-1-yl-N-[[4-[4-[1-(3-triethoxysilylpropyl)triazol-4-yl]butoxy]phenyl]methyl]methanamine

C28H44N4O4Si — CID 102237214

IUPAC1-cyclopenta-2,4-dien-1-yl-N-[[4-[4-[1-(3-triethoxysilylpropyl)triazol-4-yl]butoxy]phenyl]methyl]methanamine
SMILESCCO[Si](CCCn1cc(CCCCOc2ccc(CNCC3C=CC=C3)cc2)nn1)(OCC)OCC
InChIInChI=1S/C28H44N4O4Si/c1-4-34-37(35-5-2,36-6-3)21-11-19-32-24-27(30-31-32)14-9-10-20-33-28-17-15-26(16-18-28)23-29-22-25-12-7-8-13-25/h7-8,12-13,15-18,24-25,29H,4-6,9-11,14,19-23H2,1-3H3
InChIKeyARLKKOYGMGABKW-UHFFFAOYSA-N
MW528.77 g/mol
LogP4.95
Rot. Bonds20

About 1-cyclopenta-2,4-dien-1-yl-N-[[4-[4-[1-(3-triethoxysilylpropyl)triazol-4-yl]butoxy]phenyl]methyl]methanamine

1-cyclopenta-2,4-dien-1-yl-N-[[4-[4-[1-(3-triethoxysilylpropyl)triazol-4-yl]butoxy]phenyl]methyl]methanamine (PubChem CID 102237214) has the molecular formula C28H44N4O4Si and a molecular weight of 528.77 g/mol. Its IUPAC name is 1-cyclopenta-2,4-dien-1-yl-N-[[4-[4-[1-(3-triethoxysilylpropyl)triazol-4-yl]butoxy]phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-cyclopenta-2,4-dien-1-yl-N-[[4-[4-[1-(3-triethoxysilylpropyl)triazol-4-yl]butoxy]phenyl]methyl]methanamine
PubChem CID102237214
Molecular FormulaC28H44N4O4Si
Molecular Weight528.77 g/mol
Exact Mass528.31
IUPAC Name1-cyclopenta-2,4-dien-1-yl-N-[[4-[4-[1-(3-triethoxysilylpropyl)triazol-4-yl]butoxy]phenyl]methyl]methanamine
SMILESCCO[Si](CCCn1cc(CCCCOc2ccc(CNCC3C=CC=C3)cc2)nn1)(OCC)OCC
InChIInChI=1S/C28H44N4O4Si/c1-4-34-37(35-5-2,36-6-3)21-11-19-32-24-27(30-31-32)14-9-10-20-33-28-17-15-26(16-18-28)23-29-22-25-12-7-8-13-25/h7-8,12-13,15-18,24-25,29H,4-6,9-11,14,19-23H2,1-3H3
InChIKeyARLKKOYGMGABKW-UHFFFAOYSA-N
XLogP4.95
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.77
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-(3-triethoxysilylpropyl)triazol-4-yl]methyl]methanamine
CID 177493047
3-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]propan-1-amine
CID 106220877
N-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine
CID 66192386
triethoxy-[3-[4-[[(2S,3S)-3-phenyloxiran-2-yl]methoxymethyl]triazol-1-yl]propyl]silane
CID 54578563
1-[1-[3-(4-fluorophenoxy)propyl]triazol-4-yl]-N-methylmethanamine
CID 66216655
3-[4-[[(4-methylphenyl)methylamino]methyl]triazol-1-yl]propan-1-ol
CID 66269103
2-methoxy-N-[[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]methyl]ethanamine
CID 66205422
1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
[1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol
CID 82209490
N-methyl-1-[1-[2-(4-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 62450708
triethoxy(5-phenoxypentyl)silane
CID 69261827

Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-2,4-dien-1-yl-N-[[4-[4-[1-(3-triethoxysilylpropyl)triazol-4-yl]butoxy]phenyl]methyl]methanamine?
The IUPAC name of 1-cyclopenta-2,4-dien-1-yl-N-[[4-[4-[1-(3-triethoxysilylpropyl)triazol-4-yl]butoxy]phenyl]methyl]methanamine (CID 102237214) is 1-cyclopenta-2,4-dien-1-yl-N-[[4-[4-[1-(3-triethoxysilylpropyl)triazol-4-yl]butoxy]phenyl]methyl]methanamine.
What is the SMILES notation for 1-cyclopenta-2,4-dien-1-yl-N-[[4-[4-[1-(3-triethoxysilylpropyl)triazol-4-yl]butoxy]phenyl]methyl]methanamine?
The canonical SMILES for 1-cyclopenta-2,4-dien-1-yl-N-[[4-[4-[1-(3-triethoxysilylpropyl)triazol-4-yl]butoxy]phenyl]methyl]methanamine is CCO[Si](CCCn1cc(CCCCOc2ccc(CNCC3C=CC=C3)cc2)nn1)(OCC)OCC.
What is the InChIKey of 1-cyclopenta-2,4-dien-1-yl-N-[[4-[4-[1-(3-triethoxysilylpropyl)triazol-4-yl]butoxy]phenyl]methyl]methanamine?
The InChIKey is ARLKKOYGMGABKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O4Si/c1-4-34-37(35-5-2,36-6-3)21-11-19-32-24-27(30-31-32)14-9-10-20-33-28-17-15-26(16-18-28)23-29-22-25-12-7-8-13-25/h7-8,12-13,15-18,24-25,29H,4-6,9-11,14,19-23H2,1-3H3.
What are the key properties of 1-cyclopenta-2,4-dien-1-yl-N-[[4-[4-[1-(3-triethoxysilylpropyl)triazol-4-yl]butoxy]phenyl]methyl]methanamine?
1-cyclopenta-2,4-dien-1-yl-N-[[4-[4-[1-(3-triethoxysilylpropyl)triazol-4-yl]butoxy]phenyl]methyl]methanamine has a molecular weight of 528.77 g/mol, XLogP of 4.95, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-2,4-dien-1-yl-N-[[4-[4-[1-(3-triethoxysilylpropyl)triazol-4-yl]butoxy]phenyl]methyl]methanamine is sourced from PubChem (CID 102237214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).