N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]-N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]octanamide

C38H64N4O7S — CID 53358550

About N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]-N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]octanamide

N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]-N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]octanamide (PubChem CID 53358550) has the molecular formula C38H64N4O7S and a molecular weight of 721.02 g/mol. Its IUPAC name is N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]-N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]octanamide.

Molecular Properties

• Compound Name: N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]-N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]octanamide
• PubChem CID: 53358550
• Molecular Formula: C38H64N4O7S
• Molecular Weight: 721.02 g/mol
• Exact Mass: 720.45
• IUPAC Name: N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]-N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]octanamide
• SMILES: CCCCCCCC(=O)N(CCCCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)CCCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
• InChI: InChI=1S/C38H64N4O7S/c1-4-5-6-7-12-23-36(45)41(26-15-10-11-16-27-42-28-34(44)38(47)37(46)33(42)29-43)25-14-9-8-13-24-39-50(48,49)35-22-18-19-30-31(35)20-17-21-32(30)40(2)3/h17-22,33-34,37-39,43-44,46-47H,4-16,23-29H2,1-3H3/t33-,34+,37+,38-/m1/s1
• InChIKey: CQNJCXVUKCXOQN-VIJSKAGKSA-N
• XLogP: 4.25
• TPSA: 153.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.02
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]-N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]octanamide?

The IUPAC name of N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]-N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]octanamide (CID 53358550) is N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]-N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]octanamide.

What is the SMILES notation for N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]-N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]octanamide?

The canonical SMILES for N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]-N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]octanamide is CCCCCCCC(=O)N(CCCCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)CCCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO.

What is the InChIKey of N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]-N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]octanamide?

The InChIKey is CQNJCXVUKCXOQN-VIJSKAGKSA-N. The full InChI is InChI=1S/C38H64N4O7S/c1-4-5-6-7-12-23-36(45)41(26-15-10-11-16-27-42-28-34(44)38(47)37(46)33(42)29-43)25-14-9-8-13-24-39-50(48,49)35-22-18-19-30-31(35)20-17-21-32(30)40(2)3/h17-22,33-34,37-39,43-44,46-47H,4-16,23-29H2,1-3H3/t33-,34+,37+,38-/m1/s1.

What are the key properties of N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]-N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]octanamide?

N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]-N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]octanamide has a molecular weight of 721.02 g/mol, XLogP of 4.25, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]-N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]octanamide is sourced from PubChem (CID 53358550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).