4-(dimethylamino)-4-thiophen-2-yl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol

C23H39NOSSi — CID 131729991

IUPAC4-(dimethylamino)-4-thiophen-2-yl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol
SMILESCC[Si](C#CCCCC1(O)CCC(c2cccs2)(N(C)C)CC1)(CC)CC
InChIInChI=1S/C23H39NOSSi/c1-6-27(7-2,8-3)20-11-9-10-14-22(25)15-17-23(18-16-22,24(4)5)21-13-12-19-26-21/h12-13,19,25H,6-10,14-18H2,1-5H3
InChIKeyYVSPKQDCVRNDKY-UHFFFAOYSA-N
MW405.72 g/mol
LogP6.03
Rot. Bonds8

About 4-(dimethylamino)-4-thiophen-2-yl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol

4-(dimethylamino)-4-thiophen-2-yl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol (PubChem CID 131729991) has the molecular formula C23H39NOSSi and a molecular weight of 405.72 g/mol. Its IUPAC name is 4-(dimethylamino)-4-thiophen-2-yl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol.

Molecular Properties

Compound Name4-(dimethylamino)-4-thiophen-2-yl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol
PubChem CID131729991
Molecular FormulaC23H39NOSSi
Molecular Weight405.72 g/mol
Exact Mass405.25
IUPAC Name4-(dimethylamino)-4-thiophen-2-yl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol
SMILESCC[Si](C#CCCCC1(O)CCC(c2cccs2)(N(C)C)CC1)(CC)CC
InChIInChI=1S/C23H39NOSSi/c1-6-27(7-2,8-3)20-11-9-10-14-22(25)15-17-23(18-16-22,24(4)5)21-13-12-19-26-21/h12-13,19,25H,6-10,14-18H2,1-5H3
InChIKeyYVSPKQDCVRNDKY-UHFFFAOYSA-N
XLogP6.03
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.72
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(dimethylamino)-4-thiophen-2-yl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol?
The IUPAC name of 4-(dimethylamino)-4-thiophen-2-yl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol (CID 131729991) is 4-(dimethylamino)-4-thiophen-2-yl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol.
What is the SMILES notation for 4-(dimethylamino)-4-thiophen-2-yl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol?
The canonical SMILES for 4-(dimethylamino)-4-thiophen-2-yl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol is CC[Si](C#CCCCC1(O)CCC(c2cccs2)(N(C)C)CC1)(CC)CC.
What is the InChIKey of 4-(dimethylamino)-4-thiophen-2-yl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol?
The InChIKey is YVSPKQDCVRNDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NOSSi/c1-6-27(7-2,8-3)20-11-9-10-14-22(25)15-17-23(18-16-22,24(4)5)21-13-12-19-26-21/h12-13,19,25H,6-10,14-18H2,1-5H3.
What are the key properties of 4-(dimethylamino)-4-thiophen-2-yl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol?
4-(dimethylamino)-4-thiophen-2-yl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol has a molecular weight of 405.72 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-4-thiophen-2-yl-1-(5-triethylsilylpent-4-ynyl)cyclohexan-1-ol is sourced from PubChem (CID 131729991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).