N-(2-aminoethyl)-8-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonanamide

C19H39N3O7 — CID 18609356

About N-(2-aminoethyl)-8-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonanamide

N-(2-aminoethyl)-8-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonanamide (PubChem CID 18609356) has the molecular formula C19H39N3O7 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-(2-aminoethyl)-8-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonanamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-8-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonanamide
• PubChem CID: 18609356
• Molecular Formula: C19H39N3O7
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.28
• IUPAC Name: N-(2-aminoethyl)-8-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonanamide
• SMILES: CC(CCCCCCC(=O)NCCN)NCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C19H39N3O7/c1-13(6-4-2-3-5-7-15(24)22-9-8-20)21-10-11-28-19-18(27)17(26)16(25)14(12-23)29-19/h13-14,16-19,21,23,25-27H,2-12,20H2,1H3,(H,22,24)/t13?,14-,16+,17+,18-,19-/m1/s1
• InChIKey: NOIVLCIZABVNIG-TVMOWAEESA-N
• XLogP: -1.80
• TPSA: 166.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	7
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-(2-aminoethyl)-8-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonanamide?

The IUPAC name of N-(2-aminoethyl)-8-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonanamide (CID 18609356) is N-(2-aminoethyl)-8-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonanamide.

What is the SMILES notation for N-(2-aminoethyl)-8-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonanamide?

The canonical SMILES for N-(2-aminoethyl)-8-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonanamide is CC(CCCCCCC(=O)NCCN)NCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of N-(2-aminoethyl)-8-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonanamide?

The InChIKey is NOIVLCIZABVNIG-TVMOWAEESA-N. The full InChI is InChI=1S/C19H39N3O7/c1-13(6-4-2-3-5-7-15(24)22-9-8-20)21-10-11-28-19-18(27)17(26)16(25)14(12-23)29-19/h13-14,16-19,21,23,25-27H,2-12,20H2,1H3,(H,22,24)/t13?,14-,16+,17+,18-,19-/m1/s1.

What are the key properties of N-(2-aminoethyl)-8-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonanamide?

N-(2-aminoethyl)-8-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonanamide has a molecular weight of 421.54 g/mol, XLogP of -1.80, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-8-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonanamide is sourced from PubChem (CID 18609356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).