3-[2-(dimethylamino)ethylamino]propyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoate

C34H62N2O2S — CID 171508495

About 3-[2-(dimethylamino)ethylamino]propyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoate

3-[2-(dimethylamino)ethylamino]propyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoate (PubChem CID 171508495) has the molecular formula C34H62N2O2S and a molecular weight of 562.95 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethylamino]propyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoate.

Molecular Properties

• Compound Name: 3-[2-(dimethylamino)ethylamino]propyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoate
• PubChem CID: 171508495
• Molecular Formula: C34H62N2O2S
• Molecular Weight: 562.95 g/mol
• Exact Mass: 562.45
• IUPAC Name: 3-[2-(dimethylamino)ethylamino]propyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoate
• SMILES: CN(C)CCNCCCOC(=O)C(C)(CC(C)(C)C(C)(C)C(CC(C)(C)C)c1ccc(CS)cc1)C(C)(C)C
• InChI: InChI=1S/C34H62N2O2S/c1-30(2,3)23-28(27-17-15-26(24-39)16-18-27)33(9,10)32(7,8)25-34(11,31(4,5)6)29(37)38-22-14-19-35-20-21-36(12)13/h15-18,28,35,39H,14,19-25H2,1-13H3
• InChIKey: GDRJVSKXXOLACR-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 41.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.95
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethylamino]propyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoate?

The IUPAC name of 3-[2-(dimethylamino)ethylamino]propyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoate (CID 171508495) is 3-[2-(dimethylamino)ethylamino]propyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoate.

What is the SMILES notation for 3-[2-(dimethylamino)ethylamino]propyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoate?

The canonical SMILES for 3-[2-(dimethylamino)ethylamino]propyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoate is CN(C)CCNCCCOC(=O)C(C)(CC(C)(C)C(C)(C)C(CC(C)(C)C)c1ccc(CS)cc1)C(C)(C)C.

What is the InChIKey of 3-[2-(dimethylamino)ethylamino]propyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoate?

The InChIKey is GDRJVSKXXOLACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62N2O2S/c1-30(2,3)23-28(27-17-15-26(24-39)16-18-27)33(9,10)32(7,8)25-34(11,31(4,5)6)29(37)38-22-14-19-35-20-21-36(12)13/h15-18,28,35,39H,14,19-25H2,1-13H3.

What are the key properties of 3-[2-(dimethylamino)ethylamino]propyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoate?

3-[2-(dimethylamino)ethylamino]propyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoate has a molecular weight of 562.95 g/mol, XLogP of 8.22, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(dimethylamino)ethylamino]propyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoate is sourced from PubChem (CID 171508495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).