3-(pyridin-2-ylmethylamino)propyl 2-tert-butyl-2,3,3,4,4,7,7-heptamethyl-5-[4-(sulfanylmethyl)phenyl]octanoate

C35H56N2O2S — CID 171508608

About 3-(pyridin-2-ylmethylamino)propyl 2-tert-butyl-2,3,3,4,4,7,7-heptamethyl-5-[4-(sulfanylmethyl)phenyl]octanoate

3-(pyridin-2-ylmethylamino)propyl 2-tert-butyl-2,3,3,4,4,7,7-heptamethyl-5-[4-(sulfanylmethyl)phenyl]octanoate (PubChem CID 171508608) has the molecular formula C35H56N2O2S and a molecular weight of 568.91 g/mol. Its IUPAC name is 3-(pyridin-2-ylmethylamino)propyl 2-tert-butyl-2,3,3,4,4,7,7-heptamethyl-5-[4-(sulfanylmethyl)phenyl]octanoate.

Molecular Properties

• Compound Name: 3-(pyridin-2-ylmethylamino)propyl 2-tert-butyl-2,3,3,4,4,7,7-heptamethyl-5-[4-(sulfanylmethyl)phenyl]octanoate
• PubChem CID: 171508608
• Molecular Formula: C35H56N2O2S
• Molecular Weight: 568.91 g/mol
• Exact Mass: 568.41
• IUPAC Name: 3-(pyridin-2-ylmethylamino)propyl 2-tert-butyl-2,3,3,4,4,7,7-heptamethyl-5-[4-(sulfanylmethyl)phenyl]octanoate
• SMILES: CC(C)(C)CC(c1ccc(CS)cc1)C(C)(C)C(C)(C)C(C)(C(=O)OCCCNCc1ccccn1)C(C)(C)C
• InChI: InChI=1S/C35H56N2O2S/c1-31(2,3)23-29(27-18-16-26(25-40)17-19-27)33(7,8)34(9,10)35(11,32(4,5)6)30(38)39-22-14-20-36-24-28-15-12-13-21-37-28/h12-13,15-19,21,29,36,40H,14,20,22-25H2,1-11H3
• InChIKey: KZKHTAKGFSGFPG-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 51.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.91
LogP ≤ 5	8.86
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-(pyridin-2-ylmethylamino)propyl 2-tert-butyl-2,3,3,4,4,7,7-heptamethyl-5-[4-(sulfanylmethyl)phenyl]octanoate?

The IUPAC name of 3-(pyridin-2-ylmethylamino)propyl 2-tert-butyl-2,3,3,4,4,7,7-heptamethyl-5-[4-(sulfanylmethyl)phenyl]octanoate (CID 171508608) is 3-(pyridin-2-ylmethylamino)propyl 2-tert-butyl-2,3,3,4,4,7,7-heptamethyl-5-[4-(sulfanylmethyl)phenyl]octanoate.

What is the SMILES notation for 3-(pyridin-2-ylmethylamino)propyl 2-tert-butyl-2,3,3,4,4,7,7-heptamethyl-5-[4-(sulfanylmethyl)phenyl]octanoate?

The canonical SMILES for 3-(pyridin-2-ylmethylamino)propyl 2-tert-butyl-2,3,3,4,4,7,7-heptamethyl-5-[4-(sulfanylmethyl)phenyl]octanoate is CC(C)(C)CC(c1ccc(CS)cc1)C(C)(C)C(C)(C)C(C)(C(=O)OCCCNCc1ccccn1)C(C)(C)C.

What is the InChIKey of 3-(pyridin-2-ylmethylamino)propyl 2-tert-butyl-2,3,3,4,4,7,7-heptamethyl-5-[4-(sulfanylmethyl)phenyl]octanoate?

The InChIKey is KZKHTAKGFSGFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N2O2S/c1-31(2,3)23-29(27-18-16-26(25-40)17-19-27)33(7,8)34(9,10)35(11,32(4,5)6)30(38)39-22-14-20-36-24-28-15-12-13-21-37-28/h12-13,15-19,21,29,36,40H,14,20,22-25H2,1-11H3.

What are the key properties of 3-(pyridin-2-ylmethylamino)propyl 2-tert-butyl-2,3,3,4,4,7,7-heptamethyl-5-[4-(sulfanylmethyl)phenyl]octanoate?

3-(pyridin-2-ylmethylamino)propyl 2-tert-butyl-2,3,3,4,4,7,7-heptamethyl-5-[4-(sulfanylmethyl)phenyl]octanoate has a molecular weight of 568.91 g/mol, XLogP of 8.86, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(pyridin-2-ylmethylamino)propyl 2-tert-butyl-2,3,3,4,4,7,7-heptamethyl-5-[4-(sulfanylmethyl)phenyl]octanoate is sourced from PubChem (CID 171508608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).