N-tert-butyl-N-[(8,12-diethyl-4-methyl-10-thiatetracyclo[7.7.0.02,6.011,16]hexadecan-3-yl)-dimethylsilyl]-2-methylpropan-2-amine

C30H57NSSi — CID 162292883

About N-tert-butyl-N-[(8,12-diethyl-4-methyl-10-thiatetracyclo[7.7.0.02,6.011,16]hexadecan-3-yl)-dimethylsilyl]-2-methylpropan-2-amine

N-tert-butyl-N-[(8,12-diethyl-4-methyl-10-thiatetracyclo[7.7.0.02,6.011,16]hexadecan-3-yl)-dimethylsilyl]-2-methylpropan-2-amine (PubChem CID 162292883) has the molecular formula C30H57NSSi and a molecular weight of 491.95 g/mol. Its IUPAC name is N-tert-butyl-N-[(8,12-diethyl-4-methyl-10-thiatetracyclo[7.7.0.02,6.011,16]hexadecan-3-yl)-dimethylsilyl]-2-methylpropan-2-amine.

Molecular Properties

• Compound Name: N-tert-butyl-N-[(8,12-diethyl-4-methyl-10-thiatetracyclo[7.7.0.02,6.011,16]hexadecan-3-yl)-dimethylsilyl]-2-methylpropan-2-amine
• PubChem CID: 162292883
• Molecular Formula: C30H57NSSi
• Molecular Weight: 491.95 g/mol
• Exact Mass: 491.40
• IUPAC Name: N-tert-butyl-N-[(8,12-diethyl-4-methyl-10-thiatetracyclo[7.7.0.02,6.011,16]hexadecan-3-yl)-dimethylsilyl]-2-methylpropan-2-amine
• SMILES: CCC1CCCC2C1SC1C(CC)CC3CC(C)C([Si](C)(C)N(C(C)(C)C)C(C)(C)C)C3C21
• InChI: InChI=1S/C30H57NSSi/c1-12-20-15-14-16-23-25-24-22(18-21(13-2)27(25)32-26(20)23)17-19(3)28(24)33(10,11)31(29(4,5)6)30(7,8)9/h19-28H,12-18H2,1-11H3
• InChIKey: AQLRFPFQCOTDAW-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.95
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-[(8,12-diethyl-4-methyl-10-thiatetracyclo[7.7.0.02,6.011,16]hexadecan-3-yl)-dimethylsilyl]-2-methylpropan-2-amine?

The IUPAC name of N-tert-butyl-N-[(8,12-diethyl-4-methyl-10-thiatetracyclo[7.7.0.02,6.011,16]hexadecan-3-yl)-dimethylsilyl]-2-methylpropan-2-amine (CID 162292883) is N-tert-butyl-N-[(8,12-diethyl-4-methyl-10-thiatetracyclo[7.7.0.02,6.011,16]hexadecan-3-yl)-dimethylsilyl]-2-methylpropan-2-amine.

What is the SMILES notation for N-tert-butyl-N-[(8,12-diethyl-4-methyl-10-thiatetracyclo[7.7.0.02,6.011,16]hexadecan-3-yl)-dimethylsilyl]-2-methylpropan-2-amine?

The canonical SMILES for N-tert-butyl-N-[(8,12-diethyl-4-methyl-10-thiatetracyclo[7.7.0.02,6.011,16]hexadecan-3-yl)-dimethylsilyl]-2-methylpropan-2-amine is CCC1CCCC2C1SC1C(CC)CC3CC(C)C([Si](C)(C)N(C(C)(C)C)C(C)(C)C)C3C21.

What is the InChIKey of N-tert-butyl-N-[(8,12-diethyl-4-methyl-10-thiatetracyclo[7.7.0.02,6.011,16]hexadecan-3-yl)-dimethylsilyl]-2-methylpropan-2-amine?

The InChIKey is AQLRFPFQCOTDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57NSSi/c1-12-20-15-14-16-23-25-24-22(18-21(13-2)27(25)32-26(20)23)17-19(3)28(24)33(10,11)31(29(4,5)6)30(7,8)9/h19-28H,12-18H2,1-11H3.

What are the key properties of N-tert-butyl-N-[(8,12-diethyl-4-methyl-10-thiatetracyclo[7.7.0.02,6.011,16]hexadecan-3-yl)-dimethylsilyl]-2-methylpropan-2-amine?

N-tert-butyl-N-[(8,12-diethyl-4-methyl-10-thiatetracyclo[7.7.0.02,6.011,16]hexadecan-3-yl)-dimethylsilyl]-2-methylpropan-2-amine has a molecular weight of 491.95 g/mol, XLogP of 9.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[(8,12-diethyl-4-methyl-10-thiatetracyclo[7.7.0.02,6.011,16]hexadecan-3-yl)-dimethylsilyl]-2-methylpropan-2-amine is sourced from PubChem (CID 162292883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).