N-tert-butyl-N-[(5,14-dimethyl-11-thiapentacyclo[10.8.0.02,10.03,7.013,18]icosan-4-yl)-dimethylsilyl]-2-methylpropan-2-amine

C31H57NSSi — CID 162292884

About N-tert-butyl-N-[(5,14-dimethyl-11-thiapentacyclo[10.8.0.02,10.03,7.013,18]icosan-4-yl)-dimethylsilyl]-2-methylpropan-2-amine

N-tert-butyl-N-[(5,14-dimethyl-11-thiapentacyclo[10.8.0.02,10.03,7.013,18]icosan-4-yl)-dimethylsilyl]-2-methylpropan-2-amine (PubChem CID 162292884) has the molecular formula C31H57NSSi and a molecular weight of 503.96 g/mol. Its IUPAC name is N-tert-butyl-N-[(5,14-dimethyl-11-thiapentacyclo[10.8.0.02,10.03,7.013,18]icosan-4-yl)-dimethylsilyl]-2-methylpropan-2-amine.

Molecular Properties

• Compound Name: N-tert-butyl-N-[(5,14-dimethyl-11-thiapentacyclo[10.8.0.02,10.03,7.013,18]icosan-4-yl)-dimethylsilyl]-2-methylpropan-2-amine
• PubChem CID: 162292884
• Molecular Formula: C31H57NSSi
• Molecular Weight: 503.96 g/mol
• Exact Mass: 503.40
• IUPAC Name: N-tert-butyl-N-[(5,14-dimethyl-11-thiapentacyclo[10.8.0.02,10.03,7.013,18]icosan-4-yl)-dimethylsilyl]-2-methylpropan-2-amine
• SMILES: CC1CCCC2CCC3C(SC4CCC5CC(C)C([Si](C)(C)N(C(C)(C)C)C(C)(C)C)C5C43)C12
• InChI: InChI=1S/C31H57NSSi/c1-19-12-11-13-21-14-16-23-27-24(33-28(23)25(19)21)17-15-22-18-20(2)29(26(22)27)34(9,10)32(30(3,4)5)31(6,7)8/h19-29H,11-18H2,1-10H3
• InChIKey: DMEPYOMFRSQEPU-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.96
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(5,14-dimethyl-11-thiapentacyclo[10.8.0.02,10.03,7.013,18]icosan-4-yl)-dimethylsilyl]-2-methylpropan-2-amine?

The IUPAC name of N-tert-butyl-N-[(5,14-dimethyl-11-thiapentacyclo[10.8.0.02,10.03,7.013,18]icosan-4-yl)-dimethylsilyl]-2-methylpropan-2-amine (CID 162292884) is N-tert-butyl-N-[(5,14-dimethyl-11-thiapentacyclo[10.8.0.02,10.03,7.013,18]icosan-4-yl)-dimethylsilyl]-2-methylpropan-2-amine.

What is the SMILES notation for N-tert-butyl-N-[(5,14-dimethyl-11-thiapentacyclo[10.8.0.02,10.03,7.013,18]icosan-4-yl)-dimethylsilyl]-2-methylpropan-2-amine?

The canonical SMILES for N-tert-butyl-N-[(5,14-dimethyl-11-thiapentacyclo[10.8.0.02,10.03,7.013,18]icosan-4-yl)-dimethylsilyl]-2-methylpropan-2-amine is CC1CCCC2CCC3C(SC4CCC5CC(C)C([Si](C)(C)N(C(C)(C)C)C(C)(C)C)C5C43)C12.

What is the InChIKey of N-tert-butyl-N-[(5,14-dimethyl-11-thiapentacyclo[10.8.0.02,10.03,7.013,18]icosan-4-yl)-dimethylsilyl]-2-methylpropan-2-amine?

The InChIKey is DMEPYOMFRSQEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57NSSi/c1-19-12-11-13-21-14-16-23-27-24(33-28(23)25(19)21)17-15-22-18-20(2)29(26(22)27)34(9,10)32(30(3,4)5)31(6,7)8/h19-29H,11-18H2,1-10H3.

What are the key properties of N-tert-butyl-N-[(5,14-dimethyl-11-thiapentacyclo[10.8.0.02,10.03,7.013,18]icosan-4-yl)-dimethylsilyl]-2-methylpropan-2-amine?

N-tert-butyl-N-[(5,14-dimethyl-11-thiapentacyclo[10.8.0.02,10.03,7.013,18]icosan-4-yl)-dimethylsilyl]-2-methylpropan-2-amine has a molecular weight of 503.96 g/mol, XLogP of 9.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[(5,14-dimethyl-11-thiapentacyclo[10.8.0.02,10.03,7.013,18]icosan-4-yl)-dimethylsilyl]-2-methylpropan-2-amine is sourced from PubChem (CID 162292884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).