6-tert-butyl-1-[2-(dimethylamino)ethylamino]-6,7,7,8,8,11,11-heptamethyl-9-[4-(sulfanylmethyl)phenyl]dodecan-5-one

C34H62N2OS — CID 171508500

About 6-tert-butyl-1-[2-(dimethylamino)ethylamino]-6,7,7,8,8,11,11-heptamethyl-9-[4-(sulfanylmethyl)phenyl]dodecan-5-one

6-tert-butyl-1-[2-(dimethylamino)ethylamino]-6,7,7,8,8,11,11-heptamethyl-9-[4-(sulfanylmethyl)phenyl]dodecan-5-one (PubChem CID 171508500) has the molecular formula C34H62N2OS and a molecular weight of 546.95 g/mol. Its IUPAC name is 6-tert-butyl-1-[2-(dimethylamino)ethylamino]-6,7,7,8,8,11,11-heptamethyl-9-[4-(sulfanylmethyl)phenyl]dodecan-5-one.

Molecular Properties

• Compound Name: 6-tert-butyl-1-[2-(dimethylamino)ethylamino]-6,7,7,8,8,11,11-heptamethyl-9-[4-(sulfanylmethyl)phenyl]dodecan-5-one
• PubChem CID: 171508500
• Molecular Formula: C34H62N2OS
• Molecular Weight: 546.95 g/mol
• Exact Mass: 546.46
• IUPAC Name: 6-tert-butyl-1-[2-(dimethylamino)ethylamino]-6,7,7,8,8,11,11-heptamethyl-9-[4-(sulfanylmethyl)phenyl]dodecan-5-one
• SMILES: CN(C)CCNCCCCC(=O)C(C)(C(C)(C)C)C(C)(C)C(C)(C)C(CC(C)(C)C)c1ccc(CS)cc1
• InChI: InChI=1S/C34H62N2OS/c1-30(2,3)24-28(27-19-17-26(25-38)18-20-27)32(7,8)33(9,10)34(11,31(4,5)6)29(37)16-14-15-21-35-22-23-36(12)13/h17-20,28,35,38H,14-16,21-25H2,1-13H3
• InChIKey: XOXDBPLGJVBWKQ-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 32.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.95
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 6-tert-butyl-1-[2-(dimethylamino)ethylamino]-6,7,7,8,8,11,11-heptamethyl-9-[4-(sulfanylmethyl)phenyl]dodecan-5-one?

The IUPAC name of 6-tert-butyl-1-[2-(dimethylamino)ethylamino]-6,7,7,8,8,11,11-heptamethyl-9-[4-(sulfanylmethyl)phenyl]dodecan-5-one (CID 171508500) is 6-tert-butyl-1-[2-(dimethylamino)ethylamino]-6,7,7,8,8,11,11-heptamethyl-9-[4-(sulfanylmethyl)phenyl]dodecan-5-one.

What is the SMILES notation for 6-tert-butyl-1-[2-(dimethylamino)ethylamino]-6,7,7,8,8,11,11-heptamethyl-9-[4-(sulfanylmethyl)phenyl]dodecan-5-one?

The canonical SMILES for 6-tert-butyl-1-[2-(dimethylamino)ethylamino]-6,7,7,8,8,11,11-heptamethyl-9-[4-(sulfanylmethyl)phenyl]dodecan-5-one is CN(C)CCNCCCCC(=O)C(C)(C(C)(C)C)C(C)(C)C(C)(C)C(CC(C)(C)C)c1ccc(CS)cc1.

What is the InChIKey of 6-tert-butyl-1-[2-(dimethylamino)ethylamino]-6,7,7,8,8,11,11-heptamethyl-9-[4-(sulfanylmethyl)phenyl]dodecan-5-one?

The InChIKey is XOXDBPLGJVBWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62N2OS/c1-30(2,3)24-28(27-19-17-26(25-38)18-20-27)32(7,8)33(9,10)34(11,31(4,5)6)29(37)16-14-15-21-35-22-23-36(12)13/h17-20,28,35,38H,14-16,21-25H2,1-13H3.

What are the key properties of 6-tert-butyl-1-[2-(dimethylamino)ethylamino]-6,7,7,8,8,11,11-heptamethyl-9-[4-(sulfanylmethyl)phenyl]dodecan-5-one?

6-tert-butyl-1-[2-(dimethylamino)ethylamino]-6,7,7,8,8,11,11-heptamethyl-9-[4-(sulfanylmethyl)phenyl]dodecan-5-one has a molecular weight of 546.95 g/mol, XLogP of 8.63, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-1-[2-(dimethylamino)ethylamino]-6,7,7,8,8,11,11-heptamethyl-9-[4-(sulfanylmethyl)phenyl]dodecan-5-one is sourced from PubChem (CID 171508500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).