4-(azetidin-1-yl)-4-phenyl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol

C26H41NOSi — CID 141252798

IUPAC4-(azetidin-1-yl)-4-phenyl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol
SMILESCC[Si](C#CCCCC1(O)CCC(c2ccccc2)(N2CCC2)CC1)(CC)CC
InChIInChI=1S/C26H41NOSi/c1-4-29(5-2,6-3)23-12-8-11-16-25(28)17-19-26(20-18-25,27-21-13-22-27)24-14-9-7-10-15-24/h7,9-10,14-15,28H,4-6,8,11,13,16-22H2,1-3H3
InChIKeyRZCNYKSCKYCAGA-UHFFFAOYSA-N
MW411.71 g/mol
LogP6.11
Rot. Bonds8

About 4-(azetidin-1-yl)-4-phenyl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol

4-(azetidin-1-yl)-4-phenyl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol (PubChem CID 141252798) has the molecular formula C26H41NOSi and a molecular weight of 411.71 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-4-phenyl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol.

Molecular Properties

Compound Name4-(azetidin-1-yl)-4-phenyl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol
PubChem CID141252798
Molecular FormulaC26H41NOSi
Molecular Weight411.71 g/mol
Exact Mass411.30
IUPAC Name4-(azetidin-1-yl)-4-phenyl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol
SMILESCC[Si](C#CCCCC1(O)CCC(c2ccccc2)(N2CCC2)CC1)(CC)CC
InChIInChI=1S/C26H41NOSi/c1-4-29(5-2,6-3)23-12-8-11-16-25(28)17-19-26(20-18-25,27-21-13-22-27)24-14-9-7-10-15-24/h7,9-10,14-15,28H,4-6,8,11,13,16-22H2,1-3H3
InChIKeyRZCNYKSCKYCAGA-UHFFFAOYSA-N
XLogP6.11
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.71
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-4-phenyl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol?
The IUPAC name of 4-(azetidin-1-yl)-4-phenyl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol (CID 141252798) is 4-(azetidin-1-yl)-4-phenyl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol.
What is the SMILES notation for 4-(azetidin-1-yl)-4-phenyl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol?
The canonical SMILES for 4-(azetidin-1-yl)-4-phenyl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol is CC[Si](C#CCCCC1(O)CCC(c2ccccc2)(N2CCC2)CC1)(CC)CC.
What is the InChIKey of 4-(azetidin-1-yl)-4-phenyl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol?
The InChIKey is RZCNYKSCKYCAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NOSi/c1-4-29(5-2,6-3)23-12-8-11-16-25(28)17-19-26(20-18-25,27-21-13-22-27)24-14-9-7-10-15-24/h7,9-10,14-15,28H,4-6,8,11,13,16-22H2,1-3H3.
What are the key properties of 4-(azetidin-1-yl)-4-phenyl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol?
4-(azetidin-1-yl)-4-phenyl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol has a molecular weight of 411.71 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-4-phenyl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol is sourced from PubChem (CID 141252798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).