N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

C18H38N4O11 — CID 77418109

About N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (PubChem CID 77418109) has the molecular formula C18H38N4O11 and a molecular weight of 486.52 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
• PubChem CID: 77418109
• Molecular Formula: C18H38N4O11
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.25
• IUPAC Name: N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
• SMILES: NCCNCCNCCNC(=O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
• InChI: InChI=1S/C18H38N4O11/c19-1-2-20-3-4-21-5-6-22-17(31)14(29)13(28)16(9(25)7-23)33-18-15(30)12(27)11(26)10(8-24)32-18/h9-16,18,20-21,23-30H,1-8,19H2,(H,22,31)
• InChIKey: FBNJAGZIKDGSGI-UHFFFAOYSA-N
• XLogP: -7.50
• TPSA: 259.48 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	-7.50
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

The IUPAC name of N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (CID 77418109) is N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.

What is the SMILES notation for N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

The canonical SMILES for N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is NCCNCCNCCNC(=O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO.

What is the InChIKey of N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

The InChIKey is FBNJAGZIKDGSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O11/c19-1-2-20-3-4-21-5-6-22-17(31)14(29)13(28)16(9(25)7-23)33-18-15(30)12(27)11(26)10(8-24)32-18/h9-16,18,20-21,23-30H,1-8,19H2,(H,22,31).

What are the key properties of N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide has a molecular weight of 486.52 g/mol, XLogP of -7.50, 16 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is sourced from PubChem (CID 77418109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).